[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate

C34H50NO4S- — CID 163151385

IUPAC[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccc(N([O-])O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H50NO4S/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31,37H,4-10,12,17-23H2,1-3H3/q-1/t24-,28+,29+,30-,31-,33-,34+/m1/s1
InChIKeyFTFMVMVKKFCSLE-WTYNHILLSA-N
MW568.84 g/mol
LogP10.31
Rot. Bonds10

About [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate

[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate (PubChem CID 163151385) has the molecular formula C34H50NO4S- and a molecular weight of 568.84 g/mol. Its IUPAC name is [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate.

Molecular Properties

Compound Name[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
PubChem CID163151385
Molecular FormulaC34H50NO4S-
Molecular Weight568.84 g/mol
Exact Mass568.35
IUPAC Name[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
SMILESCCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccc(N([O-])O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H50NO4S/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31,37H,4-10,12,17-23H2,1-3H3/q-1/t24-,28+,29+,30-,31-,33-,34+/m1/s1
InChIKeyFTFMVMVKKFCSLE-WTYNHILLSA-N
XLogP10.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate with MolForge

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Related Compounds

(4-octylphenyl) (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl)sulfanylformate
CID 3319144
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] [4-[hydroxy(oxido)amino]phenyl] carbonate
CID 163147321
pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 135639764
cyclohexyl [(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 129431350
cyclohexyl [(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 40736978
S-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanethioate
CID 124898258
S-[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanethioate
CID 124901861
S-[(3S,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzenecarbothioate
CID 124898824
S-[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-bromobutanethioate
CID 163069851
S-[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-chloro-3-methylbutanethioate
CID 99568580
S-[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-chloropentanethioate
CID 99568560
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 162873801

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?
The IUPAC name of [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate (CID 163151385) is [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate.
What is the SMILES notation for [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?
The canonical SMILES for [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate is CCCCCCCC[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](SC(=O)Oc5ccc(N([O-])O)cc5)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?
The InChIKey is FTFMVMVKKFCSLE-WTYNHILLSA-N. The full InChI is InChI=1S/C34H50NO4S/c1-4-5-6-7-8-9-10-24-12-18-30-29-17-11-25-23-28(19-21-34(25,3)31(29)20-22-33(24,30)2)40-32(36)39-27-15-13-26(14-16-27)35(37)38/h11,13-16,24,28-31,37H,4-10,12,17-23H2,1-3H3/q-1/t24-,28+,29+,30-,31-,33-,34+/m1/s1.
What are the key properties of [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate?
[4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate has a molecular weight of 568.84 g/mol, XLogP of 10.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy(oxido)amino]phenyl] [(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate is sourced from PubChem (CID 163151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).