(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane

C30H50O3S3 — CID 160982038

IUPAC(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane
SMILESC.C.C.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(c3ccccc3)C[C@@]21C.S.S.S
InChIInChI=1S/C26H28O3.4CH4.3H2S/c1-3-12-26(28)13-11-22-24-23(20-10-9-19(27)14-18(20)16-29-24)21(15-25(22,26)2)17-7-5-4-6-8-17;;;;;;;/h4-8,14,21-22,24,28H,9-11,13,15-16H2,1-2H3;4*1H4;3*1H2/t21?,22-,24-,25-,26-;;;;;;;/m0......./s1
InChIKeySZQJIXTYMOZFAY-OLVNDWKYSA-N
MW554.93 g/mol
LogP7.21
Rot. Bonds1

About (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane

(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane (PubChem CID 160982038) has the molecular formula C30H50O3S3 and a molecular weight of 554.93 g/mol. Its IUPAC name is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane.

Molecular Properties

Compound Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane
PubChem CID160982038
Molecular FormulaC30H50O3S3
Molecular Weight554.93 g/mol
Exact Mass554.29
IUPAC Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane
SMILESC.C.C.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(c3ccccc3)C[C@@]21C.S.S.S
InChIInChI=1S/C26H28O3.4CH4.3H2S/c1-3-12-26(28)13-11-22-24-23(20-10-9-19(27)14-18(20)16-29-24)21(15-25(22,26)2)17-7-5-4-6-8-17;;;;;;;/h4-8,14,21-22,24,28H,9-11,13,15-16H2,1-2H3;4*1H4;3*1H2/t21?,22-,24-,25-,26-;;;;;;;/m0......./s1
InChIKeySZQJIXTYMOZFAY-OLVNDWKYSA-N
XLogP7.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane with MolForge

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Related Compounds

(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-propan-2-yl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 58952681
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(2-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160714104
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(4-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160938048
17-hydroxy-13-methyl-11-(4-methylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 13278691
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(13S,17S)-11-(4-acetylphenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 146156337
(8S,13S,14S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142671312
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 129307047
N-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]methanesulfonamide
CID 129307105
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-spiro[1,3-benzodioxole-2,1'-cyclopropane]-5-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 122599084

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane?
The IUPAC name of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane (CID 160982038) is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane.
What is the SMILES notation for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane?
The canonical SMILES for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane is C.C.C.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3C(c3ccccc3)C[C@@]21C.S.S.S.
What is the InChIKey of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane?
The InChIKey is SZQJIXTYMOZFAY-OLVNDWKYSA-N. The full InChI is InChI=1S/C26H28O3.4CH4.3H2S/c1-3-12-26(28)13-11-22-24-23(20-10-9-19(27)14-18(20)16-29-24)21(15-25(22,26)2)17-7-5-4-6-8-17;;;;;;;/h4-8,14,21-22,24,28H,9-11,13,15-16H2,1-2H3;4*1H4;3*1H2/t21?,22-,24-,25-,26-;;;;;;;/m0......./s1.
What are the key properties of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane?
(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane has a molecular weight of 554.93 g/mol, XLogP of 7.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-10-phenyl-1-prop-1-ynyl-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;methane;sulfane is sourced from PubChem (CID 160982038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).