[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate

C21H34O6 — CID 158069399

IUPAC[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
SMILESCCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO
InChIInChI=1S/C21H34O6/c1-3-17(25)27-16-10-26-19-18-14(5-7-21(16,19)11-22)20(2)6-4-13(23)8-12(20)9-15(18)24/h12-16,18-19,22-24H,3-11H2,1-2H3/t12?,13-,14?,15?,16-,18?,19?,20-,21-/m0/s1
InChIKeyBCSISQQPXUGKDA-OIADTWILSA-N
MW382.50 g/mol
LogP1.64
Rot. Bonds3

About [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate

[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate (PubChem CID 158069399) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate.

Molecular Properties

Compound Name[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
PubChem CID158069399
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate
SMILESCCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO
InChIInChI=1S/C21H34O6/c1-3-17(25)27-16-10-26-19-18-14(5-7-21(16,19)11-22)20(2)6-4-13(23)8-12(20)9-15(18)24/h12-16,18-19,22-24H,3-11H2,1-2H3/t12?,13-,14?,15?,16-,18?,19?,20-,21-/m0/s1
InChIKeyBCSISQQPXUGKDA-OIADTWILSA-N
XLogP1.64
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate with MolForge

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Related Compounds

[(1R,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] propanoate
CID 42619125
[(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
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylpentanoic acid
CID 22860325
[(2S,5S,9S,14S,15R)-9-hydroxy-2,15-dimethyl-5-pent-1-en-2-ylperoxy-17-oxatetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl] propanoate
CID 59748853
(3R)-3-[(3R,5S,8R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 140892991
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16S,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10873253
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283886
[(3S,7R,10S,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;[(3S,7S,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;methane
CID 158003781
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461

Frequently Asked Questions

What is the IUPAC name of [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate?
The IUPAC name of [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate (CID 158069399) is [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate.
What is the SMILES notation for [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate?
The canonical SMILES for [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate is CCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21CO.
What is the InChIKey of [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate?
The InChIKey is BCSISQQPXUGKDA-OIADTWILSA-N. The full InChI is InChI=1S/C21H34O6/c1-3-17(25)27-16-10-26-19-18-14(5-7-21(16,19)11-22)20(2)6-4-13(23)8-12(20)9-15(18)24/h12-16,18-19,22-24H,3-11H2,1-2H3/t12?,13-,14?,15?,16-,18?,19?,20-,21-/m0/s1.
What are the key properties of [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate?
[(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate has a molecular weight of 382.50 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S,9aS,11aR)-4,7-dihydroxy-11a-(hydroxymethyl)-9a-methyl-1,2,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydronaphtho[1,2-g][1]benzofuran-1-yl] propanoate is sourced from PubChem (CID 158069399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).