[(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

C21H34O5 — CID 42619125

IUPAC[(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
SMILESCCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H34O5/c1-4-17(24)26-16-11-25-19-18-14(6-8-21(16,19)3)20(2)7-5-13(22)9-12(20)10-15(18)23/h12-16,18-19,22-23H,4-11H2,1-3H3/t12?,13-,14?,15?,16-,18?,19?,20-,21+/m0/s1
InChIKeyJZRKTEVZKZVSJT-TUDQSJAESA-N
MW366.50 g/mol
LogP2.67
Rot. Bonds2

About [(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

[(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 (PubChem CID 42619125) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42619125
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C21H34O5/c1-4-17(24)26-16-11-25-19-18-14(6-8-21(16,19)3)20(2)7-5-13(22)9-12(20)10-15(18)23/h12-16,18-19,22-23H,4-11H2,1-3H3/t12?,13-,14?,15?,16-,18?,19?,20-,21+/m0/s1
InChIKeyJZRKTEVZKZVSJT-TUDQSJAESA-N
XLogP2.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(5S,9S,14R,15S)-5,9-dihydroxy-7,15-dimethyl-12-oxatricyclo[8.7.0.011,15]heptadec-7-en-14-yl] propanoate
CID 163762213
[(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
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
methyl 4-[(10S,13R)-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 146158549
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
methyl 4-(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-methylpentanoate
CID 73408913
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
[(3S,10S,13S,16R)-16-bromo-3-hydroxy-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 11441733

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1COC2C3C(O)CC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is JZRKTEVZKZVSJT-TUDQSJAESA-N. The full InChI is InChI=1S/C21H34O5/c1-4-17(24)26-16-11-25-19-18-14(6-8-21(16,19)3)20(2)7-5-13(22)9-12(20)10-15(18)23/h12-16,18-19,22-23H,4-11H2,1-3H3/t12?,13-,14?,15?,16-,18?,19?,20-,21+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 366.50 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 42619125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).