N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide

C29H51NO — CID 11877545

IUPACN-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CCCC[C@H]12
InChIInChI=1S/C29H51NO/c1-19(2)10-9-11-20(3)23-13-14-24-22-18-27(30-21(4)31)26-12-7-8-16-28(26,5)25(22)15-17-29(23,24)6/h19-20,22-27H,7-18H2,1-6H3,(H,30,31)/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyZVBBVQAJSUFYKD-GCCTUIJTSA-N
MW429.73 g/mol
LogP7.61
Rot. Bonds6

About N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide

N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide (PubChem CID 11877545) has the molecular formula C29H51NO and a molecular weight of 429.73 g/mol. Its IUPAC name is N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
PubChem CID11877545
Molecular FormulaC29H51NO
Molecular Weight429.73 g/mol
Exact Mass429.40
IUPAC NameN-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CCCC[C@H]12
InChIInChI=1S/C29H51NO/c1-19(2)10-9-11-20(3)23-13-14-24-22-18-27(30-21(4)31)26-12-7-8-16-28(26,5)25(22)15-17-29(23,24)6/h19-20,22-27H,7-18H2,1-6H3,(H,30,31)/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyZVBBVQAJSUFYKD-GCCTUIJTSA-N
XLogP7.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide with MolForge

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Related Compounds

10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(5S,6R,8S,9S,10R,13R,14S,17R)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-amine
CID 22214727
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(6S,8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 170325696
(5R,8S,9S,10R,13R,14S,17R)-6-acetyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 46238290
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363

Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The IUPAC name of N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide (CID 11877545) is N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide.
What is the SMILES notation for N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The canonical SMILES for N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide is CC(=O)N[C@H]1C[C@H]2[C@@H](CC[C@@]3(C)[C@@H]2CC[C@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CCCC[C@H]12.
What is the InChIKey of N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The InChIKey is ZVBBVQAJSUFYKD-GCCTUIJTSA-N. The full InChI is InChI=1S/C29H51NO/c1-19(2)10-9-11-20(3)23-13-14-24-22-18-27(30-21(4)31)26-12-7-8-16-28(26,5)25(22)15-17-29(23,24)6/h19-20,22-27H,7-18H2,1-6H3,(H,30,31)/t20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide has a molecular weight of 429.73 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide is sourced from PubChem (CID 11877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).