[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate

C20H30O4S — CID 58422901

IUPAC[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
SMILESCC(=O)O[C@H]1CSC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H30O4S/c1-11(21)24-16-10-25-18-17-14(5-7-20(16,18)3)19(2)6-4-13(22)8-12(19)9-15(17)23/h9,13-18,22-23H,4-8,10H2,1-3H3/t13-,14?,15?,16-,17?,18?,19-,20+/m0/s1
InChIKeyMTTFDFDKRQWCNU-JTNVJCIVSA-N
MW366.52 g/mol
LogP2.92
Rot. Bonds1

About [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate

[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate (PubChem CID 58422901) has the molecular formula C20H30O4S and a molecular weight of 366.52 g/mol. Its IUPAC name is [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
PubChem CID58422901
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate
SMILESCC(=O)O[C@H]1CSC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H30O4S/c1-11(21)24-16-10-25-18-17-14(5-7-20(16,18)3)19(2)6-4-13(22)8-12(19)9-15(17)23/h9,13-18,22-23H,4-8,10H2,1-3H3/t13-,14?,15?,16-,17?,18?,19-,20+/m0/s1
InChIKeyMTTFDFDKRQWCNU-JTNVJCIVSA-N
XLogP2.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate with MolForge

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Related Compounds

[(1R,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;[(1R,4S,7S,9aR,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydronaphtho[1,2-g][1]benzofuran-1-yl] acetate;methane
CID 162245663
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
[(3S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 158333234
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(2S,5S,9S,14S,15S)-5,9-dihydroxy-15-(hydroxymethyl)-2-methyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl] acetate
CID 59748866

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate?
The IUPAC name of [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate (CID 58422901) is [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate.
What is the SMILES notation for [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate?
The canonical SMILES for [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate is CC(=O)O[C@H]1CSC2C3C(O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate?
The InChIKey is MTTFDFDKRQWCNU-JTNVJCIVSA-N. The full InChI is InChI=1S/C20H30O4S/c1-11(21)24-16-10-25-18-17-14(5-7-20(16,18)3)19(2)6-4-13(22)8-12(19)9-15(17)23/h9,13-18,22-23H,4-8,10H2,1-3H3/t13-,14?,15?,16-,17?,18?,19-,20+/m0/s1.
What are the key properties of [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate?
[(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate has a molecular weight of 366.52 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7S,9aR,11aR)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3a,3b,4,6,7,8,9,9b,10,11-dodecahydrophenanthro[1,2-b]thiophen-1-yl] acetate is sourced from PubChem (CID 58422901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).