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-naphthalen-1-ylcarbamothioate

C38H55NOS — CID 10626940

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-naphthalen-1-ylcarbamothioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H55NOS/c1-25(2)10-8-11-26(3)32-18-19-33-31-17-16-28-24-29(20-22-37(28,4)34(31)21-23-38(32,33)5)40-36(41)39-35-15-9-13-27-12-6-7-14-30(27)35/h6-7,9,12-15,25-26,28-29,31-34H,8,10-11,16-24H2,1-5H3,(H,39,41)/t26-,28+,29+,31+,32-,33+,34+,37+,38-/m1/s1
InChIKeyMUFJBCPJWJFTKS-FDTMUHTFSA-N
MW573.93 g/mol
LogP11.04
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-naphthalen-1-ylcarbamothioate

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-naphthalen-1-ylcarbamothioate (PubChem CID 10626940) has the molecular formula C38H55NOS and a molecular weight of 573.93 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-naphthalen-1-ylcarbamothioate.

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-naphthalen-1-ylcarbamothioate
PubChem CID10626940
Molecular FormulaC38H55NOS
Molecular Weight573.93 g/mol
Exact Mass573.40
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-naphthalen-1-ylcarbamothioate
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H55NOS/c1-25(2)10-8-11-26(3)32-18-19-33-31-17-16-28-24-29(20-22-37(28,4)34(31)21-23-38(32,33)5)40-36(41)39-35-15-9-13-27-12-6-7-14-30(27)35/h6-7,9,12-15,25-26,28-29,31-34H,8,10-11,16-24H2,1-5H3,(H,39,41)/t26-,28+,29+,31+,32-,33+,34+,37+,38-/m1/s1
InChIKeyMUFJBCPJWJFTKS-FDTMUHTFSA-N
XLogP11.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 511.04
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-naphthalen-1-ylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-naphthalen-1-ylcarbamothioate?
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-naphthalen-1-ylcarbamothioate (CID 10626940) 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-naphthalen-1-ylcarbamothioate.
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-naphthalen-1-ylcarbamothioate?
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-naphthalen-1-ylcarbamothioate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)Nc5cccc6ccccc56)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-naphthalen-1-ylcarbamothioate?
The InChIKey is MUFJBCPJWJFTKS-FDTMUHTFSA-N. The full InChI is InChI=1S/C38H55NOS/c1-25(2)10-8-11-26(3)32-18-19-33-31-17-16-28-24-29(20-22-37(28,4)34(31)21-23-38(32,33)5)40-36(41)39-35-15-9-13-27-12-6-7-14-30(27)35/h6-7,9,12-15,25-26,28-29,31-34H,8,10-11,16-24H2,1-5H3,(H,39,41)/t26-,28+,29+,31+,32-,33+,34+,37+,38-/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-naphthalen-1-ylcarbamothioate?
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-naphthalen-1-ylcarbamothioate has a molecular weight of 573.93 g/mol, XLogP of 11.04, 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-naphthalen-1-ylcarbamothioate is sourced from PubChem (CID 10626940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).