(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

C24H26O3S — CID 91073135

IUPAC(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OC=C4CC(=O)CCC4=C3C(c3cccs3)C[C@@]21C
InChIInChI=1S/C24H26O3S/c1-3-9-24(26)10-8-19-22-21(17-7-6-16(25)12-15(17)14-27-22)18(13-23(19,24)2)20-5-4-11-28-20/h4-5,11,14,18-19,22,26H,6-8,10,12-13H2,1-2H3/t18?,19-,22-,23-,24-/m0/s1
InChIKeyFTVUPWMJIJZZLP-XKABYSEWSA-N
MW394.54 g/mol
LogP4.74
Rot. Bonds1

About (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one

(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (PubChem CID 91073135) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.

Molecular Properties

Compound Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
PubChem CID91073135
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3OC=C4CC(=O)CCC4=C3C(c3cccs3)C[C@@]21C
InChIInChI=1S/C24H26O3S/c1-3-9-24(26)10-8-19-22-21(17-7-6-16(25)12-15(17)14-27-22)18(13-23(19,24)2)20-5-4-11-28-20/h4-5,11,14,18-19,22,26H,6-8,10,12-13H2,1-2H3/t18?,19-,22-,23-,24-/m0/s1
InChIKeyFTVUPWMJIJZZLP-XKABYSEWSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3aR,3bS,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-phenyl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one
CID 91373244
(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
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
(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
(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,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
(8S)-17-hydroxy-13-methyl-17-prop-1-ynyl-11-(3,4,5-trimethoxyphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 144902583
(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307029
N-[4-[(8S,11R,13S,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]cyclopentanesulfonamide
CID 166881969
methyl 6-[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-methylanilino]hexanoate
CID 25233572
11-(1,3-benzodioxol-5-yl)-3-imino-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 123874380
(8S,11R,13S,14S,17S)-3-amino-11-(1,3-benzodioxol-5-yl)-13-methyl-17-prop-1-ynyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 135202031

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The IUPAC name of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one (CID 91073135) is (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one.
What is the SMILES notation for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The canonical SMILES for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3OC=C4CC(=O)CCC4=C3C(c3cccs3)C[C@@]21C.
What is the InChIKey of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
The InChIKey is FTVUPWMJIJZZLP-XKABYSEWSA-N. The full InChI is InChI=1S/C24H26O3S/c1-3-9-24(26)10-8-19-22-21(17-7-6-16(25)12-15(17)14-27-22)18(13-23(19,24)2)20-5-4-11-28-20/h4-5,11,14,18-19,22,26H,6-8,10,12-13H2,1-2H3/t18?,19-,22-,23-,24-/m0/s1.
What are the key properties of (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one?
(1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one has a molecular weight of 394.54 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,3bS,11aS)-1-hydroxy-11a-methyl-1-prop-1-ynyl-10-thiophen-2-yl-3,3a,3b,6,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one is sourced from PubChem (CID 91073135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).