N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate

C39H59N2O4S- — CID 57373818

IUPACN-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C(=O)[O-])c5ccc(S(=O)(=O)N6CCCCC6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H60N2O4S/c1-27(2)10-9-11-28(3)34-18-19-35-33-17-12-29-26-31(20-22-38(29,4)36(33)21-23-39(34,35)5)41(37(42)43)30-13-15-32(16-14-30)46(44,45)40-24-7-6-8-25-40/h12-16,27-28,31,33-36H,6-11,17-26H2,1-5H3,(H,42,43)/p-1/t28-,31?,33+,34-,35+,36+,38+,39-/m1/s1
InChIKeyUUKHLRYVPIQGIA-VSBFWMLZSA-M
MW651.98 g/mol
LogP8.42
Rot. Bonds9

About N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate

N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate (PubChem CID 57373818) has the molecular formula C39H59N2O4S- and a molecular weight of 651.98 g/mol. Its IUPAC name is N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate.

Molecular Properties

Compound NameN-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate
PubChem CID57373818
Molecular FormulaC39H59N2O4S-
Molecular Weight651.98 g/mol
Exact Mass651.42
IUPAC NameN-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C(=O)[O-])c5ccc(S(=O)(=O)N6CCCCC6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H60N2O4S/c1-27(2)10-9-11-28(3)34-18-19-35-33-17-12-29-26-31(20-22-38(29,4)36(33)21-23-39(34,35)5)41(37(42)43)30-13-15-32(16-14-30)46(44,45)40-24-7-6-8-25-40/h12-16,27-28,31,33-36H,6-11,17-26H2,1-5H3,(H,42,43)/p-1/t28-,31?,33+,34-,35+,36+,38+,39-/m1/s1
InChIKeyUUKHLRYVPIQGIA-VSBFWMLZSA-M
XLogP8.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.98
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate with MolForge

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Related Compounds

(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
(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
(3S,8R,9R,10R,13R,14S,17S)-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
CID 11869366
(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
CID 11025495
(3S,8R,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
CID 7059635
(3S,8R,9R,10R,13S,14R,17S)-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
CID 638019
(3S,10R,13R,14S)-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
CID 171764280
(3S,8S,9R,10R,13R,14R,17S)-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
CID 124909225
potassium [(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-yl] sulfate
CID 56924612
(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
S-[(3S,8R,9R,10R,13S,14R,17S)-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-yl] cyclohexanecarbothioate
CID 124897667
3-[[(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-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095

Frequently Asked Questions

What is the IUPAC name of N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate?
The IUPAC name of N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate (CID 57373818) is N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate.
What is the SMILES notation for N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate?
The canonical SMILES for N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(N(C(=O)[O-])c5ccc(S(=O)(=O)N6CCCCC6)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate?
The InChIKey is UUKHLRYVPIQGIA-VSBFWMLZSA-M. The full InChI is InChI=1S/C39H60N2O4S/c1-27(2)10-9-11-28(3)34-18-19-35-33-17-12-29-26-31(20-22-38(29,4)36(33)21-23-39(34,35)5)41(37(42)43)30-13-15-32(16-14-30)46(44,45)40-24-7-6-8-25-40/h12-16,27-28,31,33-36H,6-11,17-26H2,1-5H3,(H,42,43)/p-1/t28-,31?,33+,34-,35+,36+,38+,39-/m1/s1.
What are the key properties of N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate?
N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate has a molecular weight of 651.98 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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-yl]-N-(4-piperidin-1-ylsulfonylphenyl)carbamate is sourced from PubChem (CID 57373818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).