(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane

C126H175BBr3ClN12O19S — CID 162205158

IUPAC(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane
SMILESBrB(Br)Br.CC(=O)O[C@@]12CC(=[N+]=[N-])C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(=O)O[C@@]12C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(C)(C)OC(N)=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCS(=O)(=O)Cl.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](N)C(=O)C3
InChIInChI=1S/C28H38N2O5.C24H34N2O2.C23H27N3O3.C23H32N2O3.C21H28N2O2.C5H11NO2.C2H5ClO2S.BBr3/c1-17-6-9-20-13-24-28(34-18(2)31)14-22(29-25(33)35-26(3,4)5)23(32)15-27(28,21(20)12-17)10-11-30(24)16-19-7-8-19;1-3-9-25-20-13-24(28)22-12-18-7-4-16(2)11-19(18)23(24,14-21(20)27)8-10-26(22)15-17-5-6-17;1-14-3-6-17-10-21-23(29-15(2)27)11-19(25-24)20(28)12-22(23,18(17)9-14)7-8-26(21)13-16-4-5-16;1-2-8-24-19-12-23(28)21-10-16-5-6-17(26)11-18(16)22(23,13-20(19)27)7-9-25(21)14-15-3-4-15;1-13-2-5-15-9-19-21(25)10-17(22)18(24)11-20(21,16(15)8-13)6-7-23(19)12-14-3-4-14;1-5(2,3)8-4(6)7;1-2-6(3,4)5;2-1(3)4/h6,9,12,19,22,24H,7-8,10-11,13-16H2,1-5H3,(H,29,33);4,7,11,17,20,22,25,28H,3,5-6,8-10,12-15H2,1-2H3;3,6,9,16,21H,4-5,7-8,10-13H2,1-2H3;5-6,11,15,19,21,24,26,28H,2-4,7-10,12-14H2,1H3;2,5,8,14,17,19,25H,3-4,6-7,9-12,22H2,1H3;1-3H3,(H2,6,7);2H2,1H3;/t22-,24+,27+,28+;20-,22+,23+,24+;21-,22-,23-;19-,21+,22+,23+;17-,19+,20+,21+;;;/m00100.../s1
InChIKeyZSCBAVHPJDOPHW-AJAAYMJKSA-N
MW2479.89 g/mol
LogP16.61
Rot. Bonds20

About (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane

(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane (PubChem CID 162205158) has the molecular formula C126H175BBr3ClN12O19S and a molecular weight of 2479.89 g/mol. Its IUPAC name is (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane.

Molecular Properties

Compound Name(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane
PubChem CID162205158
Molecular FormulaC126H175BBr3ClN12O19S
Molecular Weight2479.89 g/mol
Exact Mass2475.01
IUPAC Name(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane
SMILESBrB(Br)Br.CC(=O)O[C@@]12CC(=[N+]=[N-])C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(=O)O[C@@]12C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(C)(C)OC(N)=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCS(=O)(=O)Cl.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](N)C(=O)C3
InChIInChI=1S/C28H38N2O5.C24H34N2O2.C23H27N3O3.C23H32N2O3.C21H28N2O2.C5H11NO2.C2H5ClO2S.BBr3/c1-17-6-9-20-13-24-28(34-18(2)31)14-22(29-25(33)35-26(3,4)5)23(32)15-27(28,21(20)12-17)10-11-30(24)16-19-7-8-19;1-3-9-25-20-13-24(28)22-12-18-7-4-16(2)11-19(18)23(24,14-21(20)27)8-10-26(22)15-17-5-6-17;1-14-3-6-17-10-21-23(29-15(2)27)11-19(25-24)20(28)12-22(23,18(17)9-14)7-8-26(21)13-16-4-5-16;1-2-8-24-19-12-23(28)21-10-16-5-6-17(26)11-18(16)22(23,13-20(19)27)7-9-25(21)14-15-3-4-15;1-13-2-5-15-9-19-21(25)10-17(22)18(24)11-20(21,16(15)8-13)6-7-23(19)12-14-3-4-14;1-5(2,3)8-4(6)7;1-2-6(3,4)5;2-1(3)4/h6,9,12,19,22,24H,7-8,10-11,13-16H2,1-5H3,(H,29,33);4,7,11,17,20,22,25,28H,3,5-6,8-10,12-15H2,1-2H3;3,6,9,16,21H,4-5,7-8,10-13H2,1-2H3;5-6,11,15,19,21,24,26,28H,2-4,7-10,12-14H2,1H3;2,5,8,14,17,19,25H,3-4,6-7,9-12,22H2,1H3;1-3H3,(H2,6,7);2H2,1H3;/t22-,24+,27+,28+;20-,22+,23+,24+;21-,22-,23-;19-,21+,22+,23+;17-,19+,20+,21+;;;/m00100.../s1
InChIKeyZSCBAVHPJDOPHW-AJAAYMJKSA-N
XLogP16.61
TPSA446.34 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms163
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002479.89
LogP ≤ 516.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane?
The IUPAC name of (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane (CID 162205158) is (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane.
What is the SMILES notation for (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane?
The canonical SMILES for (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane is BrB(Br)Br.CC(=O)O[C@@]12CC(=[N+]=[N-])C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(=O)O[C@@]12C[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@]13CCN(CC1CC1)[C@@H]2Cc1ccc(C)cc13.CC(C)(C)OC(N)=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCCN[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O.CCS(=O)(=O)Cl.Cc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](N)C(=O)C3.
What is the InChIKey of (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane?
The InChIKey is ZSCBAVHPJDOPHW-AJAAYMJKSA-N. The full InChI is InChI=1S/C28H38N2O5.C24H34N2O2.C23H27N3O3.C23H32N2O3.C21H28N2O2.C5H11NO2.C2H5ClO2S.BBr3/c1-17-6-9-20-13-24-28(34-18(2)31)14-22(29-25(33)35-26(3,4)5)23(32)15-27(28,21(20)12-17)10-11-30(24)16-19-7-8-19;1-3-9-25-20-13-24(28)22-12-18-7-4-16(2)11-19(18)23(24,14-21(20)27)8-10-26(22)15-17-5-6-17;1-14-3-6-17-10-21-23(29-15(2)27)11-19(25-24)20(28)12-22(23,18(17)9-14)7-8-26(21)13-16-4-5-16;1-2-8-24-19-12-23(28)21-10-16-5-6-17(26)11-18(16)22(23,13-20(19)27)7-9-25(21)14-15-3-4-15;1-13-2-5-15-9-19-21(25)10-17(22)18(24)11-20(21,16(15)8-13)6-7-23(19)12-14-3-4-14;1-5(2,3)8-4(6)7;1-2-6(3,4)5;2-1(3)4/h6,9,12,19,22,24H,7-8,10-11,13-16H2,1-5H3,(H,29,33);4,7,11,17,20,22,25,28H,3,5-6,8-10,12-15H2,1-2H3;3,6,9,16,21H,4-5,7-8,10-13H2,1-2H3;5-6,11,15,19,21,24,26,28H,2-4,7-10,12-14H2,1H3;2,5,8,14,17,19,25H,3-4,6-7,9-12,22H2,1H3;1-3H3,(H2,6,7);2H2,1H3;/t22-,24+,27+,28+;20-,22+,23+,24+;21-,22-,23-;19-,21+,22+,23+;17-,19+,20+,21+;;;/m00100.../s1.
What are the key properties of (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane?
(1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane has a molecular weight of 2479.89 g/mol, XLogP of 16.61, 20 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12S)-12-amino-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;tert-butyl carbamate;[(1R,9R,10S)-17-(cyclopropylmethyl)-12-diazo-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4,10-dihydroxy-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10-hydroxy-4-methyl-12-(propylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl] acetate;ethanesulfonyl chloride;tribromoborane is sourced from PubChem (CID 162205158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).