(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

C34H43NO3S3 — CID 160714104

IUPAC(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
SMILESCc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C34H37NO3.3H2S/c1-22-7-5-6-8-23(22)15-17-34(37)18-16-30-32-31(28-14-13-27(36)19-25(28)21-38-32)29(20-33(30,34)2)24-9-11-26(12-10-24)35(3)4;;;/h5-12,19,29-30,32,37H,13-14,16,18,20-21H2,1-4H3;3*1H2/t29-,30+,32+,33+,34+;;;/m1.../s1
InChIKeyRSFZTXDBSQJFQU-OZXRFSNXSA-N
MW609.92 g/mol
LogP6.07
Rot. Bonds2

About (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

(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 (PubChem CID 160714104) has the molecular formula C34H43NO3S3 and a molecular weight of 609.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160714104
Molecular FormulaC34H43NO3S3
Molecular Weight609.92 g/mol
Exact Mass609.24
IUPAC Name(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
SMILESCc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.S.S.S
InChIInChI=1S/C34H37NO3.3H2S/c1-22-7-5-6-8-23(22)15-17-34(37)18-16-30-32-31(28-14-13-27(36)19-25(28)21-38-32)29(20-33(30,34)2)24-9-11-26(12-10-24)35(3)4;;;/h5-12,19,29-30,32,37H,13-14,16,18,20-21H2,1-4H3;3*1H2/t29-,30+,32+,33+,34+;;;/m1.../s1
InChIKeyRSFZTXDBSQJFQU-OZXRFSNXSA-N
XLogP6.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.92
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-[2-(2-fluorophenyl)ethynyl]-1-hydroxy-11a-methyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 90946757
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-[2-(trifluoromethyl)phenyl]ethynyl]-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91038789
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304725
(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
(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
(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
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-methylsulfinylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57250788
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57287719
(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
(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304854

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.S.S.S.
What is the InChIKey of (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?
The InChIKey is RSFZTXDBSQJFQU-OZXRFSNXSA-N. The full InChI is InChI=1S/C34H37NO3.3H2S/c1-22-7-5-6-8-23(22)15-17-34(37)18-16-30-32-31(28-14-13-27(36)19-25(28)21-38-32)29(20-33(30,34)2)24-9-11-26(12-10-24)35(3)4;;;/h5-12,19,29-30,32,37H,13-14,16,18,20-21H2,1-4H3;3*1H2/t29-,30+,32+,33+,34+;;;/m1.../s1.
What are the key properties of (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?
(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 has a molecular weight of 609.92 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160714104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).