(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

C31H32N4O4 — CID 88529435

IUPAC(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
SMILESC[C@H]1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C31H32N4O4/c1-17-27-21(29(38)35-25(32-27)14-22(33-35)19-5-3-2-4-6-19)15-31(39)24-13-20-9-10-23(36)28(37)26(20)30(17,31)11-12-34(24)16-18-7-8-18/h2-6,9-10,14,17-18,24,33,36-37,39H,7-8,11-13,15-16H2,1H3/t17-,24+,30+,31+/m0/s1
InChIKeyAYOUSMJDDVKHID-YAAANJTBSA-N
MW524.62 g/mol
LogP3.47
Rot. Bonds3

About (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

(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 (PubChem CID 88529435) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88529435
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name(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
SMILESC[C@H]1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1
InChIInChI=1S/C31H32N4O4/c1-17-27-21(29(38)35-25(32-27)14-22(33-35)19-5-3-2-4-6-19)15-31(39)24-13-20-9-10-23(36)28(37)26(20)30(17,31)11-12-34(24)16-18-7-8-18/h2-6,9-10,14,17-18,24,33,36-37,39H,7-8,11-13,15-16H2,1H3/t17-,24+,30+,31+/m0/s1
InChIKeyAYOUSMJDDVKHID-YAAANJTBSA-N
XLogP3.47
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-5-oxo-14-oxa-6,7,11,22-tetrazaheptacyclo[13.9.1.01,13.02,21.04,12.06,10.019,25]pentacosa-4(12),8,10,15,17,19(25)-hexaene-9-carboxylic acid
CID 12001763
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
(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
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
(1S,22S)-23-(cyclopropylmethyl)-2,17-dihydroxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-5-carboxylic acid
CID 59930024
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
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
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(1R,13S,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19,20-triol
CID 130292269
(1S,2S,17R,25R)-26-(cyclopropylmethyl)-7-methyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54171717
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10505226

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1c2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CCN3CC1CC1.
What is the InChIKey of (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?
The InChIKey is AYOUSMJDDVKHID-YAAANJTBSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-17-27-21(29(38)35-25(32-27)14-22(33-35)19-5-3-2-4-6-19)15-31(39)24-13-20-9-10-23(36)28(37)26(20)30(17,31)11-12-34(24)16-18-7-8-18/h2-6,9-10,14,17-18,24,33,36-37,39H,7-8,11-13,15-16H2,1H3/t17-,24+,30+,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.62 g/mol, XLogP of 3.47, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88529435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).