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

C20H27NO3 — CID 46882701

IUPACN-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-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](O)CC[C@@H]12
InChIInChI=1S/C20H27NO3/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(21-11-22)18(24-2)10-15(12)13/h9-11,13-14,16,19,23H,3-8H2,1-2H3,(H,21,22)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyXDBZOEBSBFTGMR-BKRJIHRRSA-N
MW329.44 g/mol
LogP3.48
Rot. Bonds3

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

N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide (PubChem CID 46882701) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide.

Molecular Properties

Compound NameN-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide
PubChem CID46882701
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-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](O)CC[C@@H]12
InChIInChI=1S/C20H27NO3/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(21-11-22)18(24-2)10-15(12)13/h9-11,13-14,16,19,23H,3-8H2,1-2H3,(H,21,22)/t13-,14+,16-,19-,20-/m0/s1
InChIKeyXDBZOEBSBFTGMR-BKRJIHRRSA-N
XLogP3.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-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-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The IUPAC name of N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide (CID 46882701) is N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide.
What is the SMILES notation for N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The canonical SMILES for N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-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](O)CC[C@@H]12.
What is the InChIKey of N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
The InChIKey is XDBZOEBSBFTGMR-BKRJIHRRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20-8-7-13-14(16(20)5-6-19(20)23)4-3-12-9-17(21-11-22)18(24-2)10-15(12)13/h9-11,13-14,16,19,23H,3-8H2,1-2H3,(H,21,22)/t13-,14+,16-,19-,20-/m0/s1.
What are the key properties of N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide?
N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide has a molecular weight of 329.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]formamide is sourced from PubChem (CID 46882701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).