N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide

C21H29NO2 — CID 46882613

IUPACN-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide
SMILESCOc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C21H29NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-13,15-16,18H,4-9H2,1-3H3,(H,22,23)/t13-,15-,16+,18-,21+/m0/s1
InChIKeyZLJBYDKNNQKYGF-SMGSRUGXSA-N
MW327.47 g/mol
LogP4.76
Rot. Bonds3

About N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide

N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide (PubChem CID 46882613) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide.

Molecular Properties

Compound NameN-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide
PubChem CID46882613
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide
SMILESCOc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12
InChIInChI=1S/C21H29NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-13,15-16,18H,4-9H2,1-3H3,(H,22,23)/t13-,15-,16+,18-,21+/m0/s1
InChIKeyZLJBYDKNNQKYGF-SMGSRUGXSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The IUPAC name of N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide (CID 46882613) is N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide.
What is the SMILES notation for N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The canonical SMILES for N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide is COc1cc2c(cc1NC=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C)CC[C@@H]12.
What is the InChIKey of N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The InChIKey is ZLJBYDKNNQKYGF-SMGSRUGXSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13-4-7-18-16-6-5-14-10-19(22-12-23)20(24-3)11-17(14)15(16)8-9-21(13,18)2/h10-13,15-16,18H,4-9H2,1-3H3,(H,22,23)/t13-,15-,16+,18-,21+/m0/s1.
What are the key properties of N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide has a molecular weight of 327.47 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,9S,13R,14S,17S)-2-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide is sourced from PubChem (CID 46882613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).