(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

C27H47NO3 — CID 14776866

IUPAC(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)N[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47NO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-25(31)28-24-14-22(29)23(30)15-27(24,5)21(18)11-12-26(19,20)4/h16-24,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyWHDHFUYJROTAAS-YJJKLKRJSA-N
MW433.68 g/mol
LogP4.92
Rot. Bonds5

About (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one

(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (PubChem CID 14776866) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
PubChem CID14776866
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)N[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H47NO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-25(31)28-24-14-22(29)23(30)15-27(24,5)21(18)11-12-26(19,20)4/h16-24,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
InChIKeyWHDHFUYJROTAAS-YJJKLKRJSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.68
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one with MolForge

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Related Compounds

(3S,10R,13R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 59244196
(10R,13R)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134877976
(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 12526642
(3S,5S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 11881059
(5S,10R,13S)-3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 16758021
(3R,5S,8S,9S,10R,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 124915891
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-(6,6-dimethylheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333948
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570
(1S,2R,8R,9E,11S,12S,15R,16R)-9-hydroxyimino-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-6-azatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 54672718
3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 558099

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The IUPAC name of (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one (CID 14776866) is (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one.
What is the SMILES notation for (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The canonical SMILES for (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)N[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
The InChIKey is WHDHFUYJROTAAS-YJJKLKRJSA-N. The full InChI is InChI=1S/C27H47NO3/c1-16(2)7-6-8-17(3)19-9-10-20-18-13-25(31)28-24-14-22(29)23(30)15-27(24,5)21(18)11-12-26(19,20)4/h16-24,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1.
What are the key properties of (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one?
(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one has a molecular weight of 433.68 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one is sourced from PubChem (CID 14776866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).