(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

C30H51NO2 — CID 70291014

IUPAC(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(C(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H51NO2/c1-20(2)9-8-10-21(3)24-13-14-25-23-12-11-22-19-30(33,27(32)31(6)7)18-17-28(22,4)26(23)15-16-29(24,25)5/h11,20-21,23-26,33H,8-10,12-19H2,1-7H3/t21-,23+,24-,25+,26+,28+,29-,30?/m1/s1
InChIKeyAPINSWREWGRQHQ-FAXNVSQMSA-N
MW457.74 g/mol
LogP6.85
Rot. Bonds6

About (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 70291014) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID70291014
Molecular FormulaC30H51NO2
Molecular Weight457.74 g/mol
Exact Mass457.39
IUPAC Name(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(C(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H51NO2/c1-20(2)9-8-10-21(3)24-13-14-25-23-12-11-22-19-30(33,27(32)31(6)7)18-17-28(22,4)26(23)15-16-29(24,25)5/h11,20-21,23-26,33H,8-10,12-19H2,1-7H3/t21-,23+,24-,25+,26+,28+,29-,30?/m1/s1
InChIKeyAPINSWREWGRQHQ-FAXNVSQMSA-N
XLogP6.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]propan-1-one
CID 154595708
(3S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 45044261
1-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]hex-3-en-1-one
CID 69177520
2-[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 57015485
2-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 118498411
(3R,8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 172694011
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-silyloxysilyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 173093148
(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 125029437
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 99572962
(3R,8S,9R,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032286
(3R,8S,9S,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032284
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propanoic acid
CID 66609786

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 70291014) is (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)(C(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is APINSWREWGRQHQ-FAXNVSQMSA-N. The full InChI is InChI=1S/C30H51NO2/c1-20(2)9-8-10-21(3)24-13-14-25-23-12-11-22-19-30(33,27(32)31(6)7)18-17-28(22,4)26(23)15-16-29(24,25)5/h11,20-21,23-26,33H,8-10,12-19H2,1-7H3/t21-,23+,24-,25+,26+,28+,29-,30?/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 457.74 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 70291014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).