[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate

C20H32O5 — CID 59748867

IUPAC[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C3C(O)CC4C[C@@H](O)OC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H32O5/c1-11(21)25-16-5-4-13-18-14(6-7-19(13,16)2)20(3)10-24-17(23)9-12(20)8-15(18)22/h12-18,22-23H,4-10H2,1-3H3/t12?,13?,14?,15?,16-,17-,18?,19-,20-/m0/s1
InChIKeyMOSGBVGNFSZFQE-JSSSAOPLSA-N
MW352.47 g/mol
LogP2.49
Rot. Bonds1

About [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate

[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate (PubChem CID 59748867) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
PubChem CID59748867
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate
SMILESCC(=O)O[C@H]1CCC2C3C(O)CC4C[C@@H](O)OC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H32O5/c1-11(21)25-16-5-4-13-18-14(6-7-19(13,16)2)20(3)10-24-17(23)9-12(20)8-15(18)22/h12-18,22-23H,4-10H2,1-3H3/t12?,13?,14?,15?,16-,17-,18?,19-,20-/m0/s1
InChIKeyMOSGBVGNFSZFQE-JSSSAOPLSA-N
XLogP2.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate with MolForge

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Related Compounds

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[(8R,9R,10R,13S,14S)-7,17-diacetyloxy-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 69250817
[(3S,5R,10S,13S,16R,17S)-7,17-dihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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[(5S,7S,10S,13S)-7-hydroxy-10,13-dimethyl-3,16-dioxo-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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(5-methyl-19-oxahexacyclo[10.5.2.01,13.02,10.05,9.013,15]nonadecan-6-yl) acetate
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[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
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[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
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[(1R,5S,6S,12S,13R,15S)-6-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 58868784
[(6S,7R,8R,9S,10R,13S,14S,17S)-6,7-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 18594155

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The IUPAC name of [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate (CID 59748867) is [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate.
What is the SMILES notation for [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The canonical SMILES for [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate is CC(=O)O[C@H]1CCC2C3C(O)CC4C[C@@H](O)OC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate?
The InChIKey is MOSGBVGNFSZFQE-JSSSAOPLSA-N. The full InChI is InChI=1S/C20H32O5/c1-11(21)25-16-5-4-13-18-14(6-7-19(13,16)2)20(3)10-24-17(23)9-12(20)8-15(18)22/h12-18,22-23H,4-10H2,1-3H3/t12?,13?,14?,15?,16-,17-,18?,19-,20-/m0/s1.
What are the key properties of [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate?
[(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate has a molecular weight of 352.47 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7S,9aS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,7,9,9b,10,11-tetradecahydroindeno[4,5-h]isochromen-1-yl] acetate is sourced from PubChem (CID 59748867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).