[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

C19H25NO4S2 — CID 11246448

IUPAC[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO4S2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(24-26(20,22)23)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1
InChIKeyUAFZHFZPOUPSTQ-QPWUGHHJSA-N
MW395.55 g/mol
LogP3.42
Rot. Bonds3

About [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (PubChem CID 11246448) has the molecular formula C19H25NO4S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
PubChem CID11246448
Molecular FormulaC19H25NO4S2
Molecular Weight395.55 g/mol
Exact Mass395.12
IUPAC Name[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
SMILESCSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO4S2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(24-26(20,22)23)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1
InChIKeyUAFZHFZPOUPSTQ-QPWUGHHJSA-N
XLogP3.42
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate (CID 11246448) is [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
The InChIKey is UAFZHFZPOUPSTQ-QPWUGHHJSA-N. The full InChI is InChI=1S/C19H25NO4S2/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(24-26(20,22)23)17(25-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate?
[(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate has a molecular weight of 395.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-2-methylsulfanyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate is sourced from PubChem (CID 11246448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).