2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

C32H36N2O7 — CID 88529466

IUPAC2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC[C@H]1C(O)=C(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C32H36N2O7/c1-17-26(36)22(28(38)33-30(29(39)40)13-20-4-2-3-5-21(20)14-30)15-32(41)24-12-19-8-9-23(35)27(37)25(19)31(17,32)10-11-34(24)16-18-6-7-18/h2-5,8-9,17-18,24,35-37,41H,6-7,10-16H2,1H3,(H,33,38)(H,39,40)/t17-,24+,31+,32+/m0/s1
InChIKeyPLVMXDIBDWQPLA-TZJFXURZSA-N
MW560.65 g/mol
LogP2.70
Rot. Bonds5

About 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 88529466) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID88529466
Molecular FormulaC32H36N2O7
Molecular Weight560.65 g/mol
Exact Mass560.25
IUPAC Name2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESC[C@H]1C(O)=C(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C32H36N2O7/c1-17-26(36)22(28(38)33-30(29(39)40)13-20-4-2-3-5-21(20)14-30)15-32(41)24-12-19-8-9-23(35)27(37)25(19)31(17,32)10-11-34(24)16-18-6-7-18/h2-5,8-9,17-18,24,35-37,41H,6-7,10-16H2,1H3,(H,33,38)(H,39,40)/t17-,24+,31+,32+/m0/s1
InChIKeyPLVMXDIBDWQPLA-TZJFXURZSA-N
XLogP2.70
TPSA150.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

methyl 1-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]cyclobutane-1-carboxylate
CID 88529444
2-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 71129168
1-[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]piperidine-4-carboxylic acid
CID 88529450
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-N-[4-(dimethylamino)phenyl]-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718276
(1R,2R,13S,14R)-24-(cyclopropylmethyl)-13,19,20-trihydroxy-2-methyl-7-phenyl-4,8,9,24-tetrazahexacyclo[12.7.3.01,13.03,11.05,9.016,21]tetracosa-3(11),4,6,16(21),17,19-hexaen-10-one
CID 88529435
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718299
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-6-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 67949182
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(4-methoxy-2-methylphenyl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 71129164
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121
(4R,4aS,7aR,12bS)-N-[2-(1,3-benzodioxol-5-yl)phenyl]-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide;methane
CID 159979875
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-(1H-indol-5-yl)-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 54718286

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 88529466) is 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is C[C@H]1C(O)=C(C(=O)NC2(C(=O)O)Cc3ccccc3C2)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1.
What is the InChIKey of 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is PLVMXDIBDWQPLA-TZJFXURZSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-17-26(36)22(28(38)33-30(29(39)40)13-20-4-2-3-5-21(20)14-30)15-32(41)24-12-19-8-9-23(35)27(37)25(19)31(17,32)10-11-34(24)16-18-6-7-18/h2-5,8-9,17-18,24,35-37,41H,6-7,10-16H2,1H3,(H,33,38)(H,39,40)/t17-,24+,31+,32+/m0/s1.
What are the key properties of 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 560.65 g/mol, XLogP of 2.70, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,9R,10S,14R)-17-(cyclopropylmethyl)-3,4,10,13-tetrahydroxy-14-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraene-12-carbonyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 88529466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).