6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde

C30H39NO4 — CID 87704658

IUPAC6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12CCCC1=CCC(=NO)C=C1C=O
InChIInChI=1S/C30H39NO4/c1-19(33)26-9-10-28-25-8-6-22-17-24(34)11-14-29(22,2)27(25)12-15-30(26,28)13-3-4-20-5-7-23(31-35)16-21(20)18-32/h5,16-18,25-28,35H,3-4,6-15H2,1-2H3/t25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyHZDFFMCBFBFPNU-STXXVOARSA-N
MW477.65 g/mol
LogP6.16
Rot. Bonds6

About 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde

6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 87704658) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID87704658
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12CCCC1=CCC(=NO)C=C1C=O
InChIInChI=1S/C30H39NO4/c1-19(33)26-9-10-28-25-8-6-22-17-24(34)11-14-29(22,2)27(25)12-15-30(26,28)13-3-4-20-5-7-23(31-35)16-21(20)18-32/h5,16-18,25-28,35H,3-4,6-15H2,1-2H3/t25-,26-,27-,28+,29-,30-/m1/s1
InChIKeyHZDFFMCBFBFPNU-STXXVOARSA-N
XLogP6.16
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,13R,14S,17S)-17-acetyl-13-(3-hydroxypropyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69121351
(8S,9S,10R,14S,17S)-17-acetyl-10-methyl-13-prop-2-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3082761
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54393203
6-hydroxy-6-(hydroxymethyl)-13-methyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-17-en-16-one
CID 4172045
17-(2-hydroxyacetyl)-10-methyl-13-prop-2-ynyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20566908
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde (CID 87704658) is 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12CCCC1=CCC(=NO)C=C1C=O.
What is the InChIKey of 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is HZDFFMCBFBFPNU-STXXVOARSA-N. The full InChI is InChI=1S/C30H39NO4/c1-19(33)26-9-10-28-25-8-6-22-17-24(34)11-14-29(22,2)27(25)12-15-30(26,28)13-3-4-20-5-7-23(31-35)16-21(20)18-32/h5,16-18,25-28,35H,3-4,6-15H2,1-2H3/t25-,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde?
6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 477.65 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]propyl]-3-hydroxyiminocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 87704658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).