(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

C27H46N2O2 — CID 54672718

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@H]4CNC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-24(29-31)23-16-28-25(30)12-14-27(23,5)22(19)11-13-26(20,21)4/h17-23,31H,6-16H2,1-5H3,(H,28,30)/b29-24+/t18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
InChIKeyDXFNZZDAWQAWST-IYPGVLJOSA-N
MW430.68 g/mol
LogP6.27
Rot. Bonds5

About (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

(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 (PubChem CID 54672718) has the molecular formula C27H46N2O2 and a molecular weight of 430.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54672718
Molecular FormulaC27H46N2O2
Molecular Weight430.68 g/mol
Exact Mass430.36
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@H]4CNC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46N2O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-24(29-31)23-16-28-25(30)12-14-27(23,5)22(19)11-13-26(20,21)4/h17-23,31H,6-16H2,1-5H3,(H,28,30)/b29-24+/t18-,19+,20-,21+,22+,23-,26-,27-/m1/s1
InChIKeyDXFNZZDAWQAWST-IYPGVLJOSA-N
XLogP6.27
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.68
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(NZ)-N-[(3Z,5S,8S,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 125031243
(NZ)-N-[(3Z,5S,8S,9S,10R,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 125031242
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(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
(6E,8S,9S,10R,13R,14S,17R)-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10811705
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)[C@H]4CNC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DXFNZZDAWQAWST-IYPGVLJOSA-N. The full InChI is InChI=1S/C27H46N2O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-15-24(29-31)23-16-28-25(30)12-14-27(23,5)22(19)11-13-26(20,21)4/h17-23,31H,6-16H2,1-5H3,(H,28,30)/b29-24+/t18-,19+,20-,21+,22+,23-,26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.68 g/mol, XLogP of 6.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54672718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).