O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate

C34H53NOS — CID 10839788

IUPACO-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H53NOS/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(36-32(37)35-26-12-7-6-8-13-26)18-20-33(25,4)31(28)19-21-34(29,30)5/h6-8,12-13,23-25,27-31H,9-11,14-22H2,1-5H3,(H,35,37)/t24-,25+,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyNVQYKMDHASVQLO-QPSWIEMPSA-N
MW523.87 g/mol
LogP9.89
Rot. Bonds7

About O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate

O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate (PubChem CID 10839788) has the molecular formula C34H53NOS and a molecular weight of 523.87 g/mol. Its IUPAC name is O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate
PubChem CID10839788
Molecular FormulaC34H53NOS
Molecular Weight523.87 g/mol
Exact Mass523.38
IUPAC NameO-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H53NOS/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(36-32(37)35-26-12-7-6-8-13-26)18-20-33(25,4)31(28)19-21-34(29,30)5/h6-8,12-13,23-25,27-31H,9-11,14-22H2,1-5H3,(H,35,37)/t24-,25+,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKeyNVQYKMDHASVQLO-QPSWIEMPSA-N
XLogP9.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate?
The IUPAC name of O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate (CID 10839788) is O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate.
What is the SMILES notation for O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate?
The canonical SMILES for O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate?
The InChIKey is NVQYKMDHASVQLO-QPSWIEMPSA-N. The full InChI is InChI=1S/C34H53NOS/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(36-32(37)35-26-12-7-6-8-13-26)18-20-33(25,4)31(28)19-21-34(29,30)5/h6-8,12-13,23-25,27-31H,9-11,14-22H2,1-5H3,(H,35,37)/t24-,25+,27+,28+,29-,30+,31+,33+,34-/m1/s1.
What are the key properties of O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate?
O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate has a molecular weight of 523.87 g/mol, XLogP of 9.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(3S,5S,8R,9S,10S,13R,14S,17R)-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]] N-phenylcarbamothioate is sourced from PubChem (CID 10839788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).