(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide

C29H35NO2 — CID 12019233

IUPAC(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCNC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C29H35NO2/c1-3-17-30-28(31)27-14-13-26-25-11-9-21-18-22(32-19-20-7-5-4-6-8-20)10-12-23(21)24(25)15-16-29(26,27)2/h4-8,10,12,14,18,24-26H,3,9,11,13,15-17,19H2,1-2H3,(H,30,31)/t24-,25-,26+,29+/m1/s1
InChIKeyCIYFMKNWYPEAIR-JMDODURXSA-N
MW429.60 g/mol
LogP6.18
Rot. Bonds6

About (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide

(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 12019233) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID12019233
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Name(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESCCCNC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C29H35NO2/c1-3-17-30-28(31)27-14-13-26-25-11-9-21-18-22(32-19-20-7-5-4-6-8-20)10-12-23(21)24(25)15-16-29(26,27)2/h4-8,10,12,14,18,24-26H,3,9,11,13,15-17,19H2,1-2H3,(H,30,31)/t24-,25-,26+,29+/m1/s1
InChIKeyCIYFMKNWYPEAIR-JMDODURXSA-N
XLogP6.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

(8S,9S,13S,14S)-17-[(2R)-but-3-en-2-yl]-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 102575568
3-hydroxy-N,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 59961526
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
4-[[(13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]methyl]benzoic acid
CID 10279198
(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524903
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
2-methoxy-1-[(8S,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 56638582
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 12019233) is (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide is CCCNC(=O)C1=CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is CIYFMKNWYPEAIR-JMDODURXSA-N. The full InChI is InChI=1S/C29H35NO2/c1-3-17-30-28(31)27-14-13-26-25-11-9-21-18-22(32-19-20-7-5-4-6-8-20)10-12-23(21)24(25)15-16-29(26,27)2/h4-8,10,12,14,18,24-26H,3,9,11,13,15-17,19H2,1-2H3,(H,30,31)/t24-,25-,26+,29+/m1/s1.
What are the key properties of (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 429.60 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-13-methyl-3-phenylmethoxy-N-propyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 12019233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).