[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate

C34H56O9 — CID 71593686

IUPAC[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
SMILESCOC1(OC)CCC2(C)C(CCC3C2CCC2(COC(C)=O)C3CC(O)C23OC3C(OC(C)=O)C(C)C(C)C(C)(C)O)C1
InChIInChI=1S/C34H56O9/c1-19(20(2)30(5,6)38)28(42-22(4)36)29-34(43-29)27(37)16-26-24-11-10-23-17-33(39-8,40-9)15-14-31(23,7)25(24)12-13-32(26,34)18-41-21(3)35/h19-20,23-29,37-38H,10-18H2,1-9H3
InChIKeyYROBYHRRDLTUDO-UHFFFAOYSA-N
MW608.81 g/mol
LogP4.64
Rot. Bonds9

About [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate

[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate (PubChem CID 71593686) has the molecular formula C34H56O9 and a molecular weight of 608.81 g/mol. Its IUPAC name is [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate.

Molecular Properties

Compound Name[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
PubChem CID71593686
Molecular FormulaC34H56O9
Molecular Weight608.81 g/mol
Exact Mass608.39
IUPAC Name[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate
SMILESCOC1(OC)CCC2(C)C(CCC3C2CCC2(COC(C)=O)C3CC(O)C23OC3C(OC(C)=O)C(C)C(C)C(C)(C)O)C1
InChIInChI=1S/C34H56O9/c1-19(20(2)30(5,6)38)28(42-22(4)36)29-34(43-29)27(37)16-26-24-11-10-23-17-33(39-8,40-9)15-14-31(23,7)25(24)12-13-32(26,34)18-41-21(3)35/h19-20,23-29,37-38H,10-18H2,1-9H3
InChIKeyYROBYHRRDLTUDO-UHFFFAOYSA-N
XLogP4.64
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate with MolForge

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Related Compounds

3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
13-(hydroxymethyl)-17-[2-hydroxy-5-(2-methylcyclopropyl)hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
CID 163108593
(5S,8R,9S,10S,12R,13S,14S,17S)-13-(hydroxymethyl)-17-[(2S,5R)-2-hydroxy-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-3,3-dimethoxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-ol
CID 163108594
(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
CID 163166902
[(1R)-1-[(3S,5S,8S,9R,10S,13R,14R,17R)-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]ethyl] acetate
CID 125030501
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 167490648
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71391382
[(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 72699923
[(3S,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-methoxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70614778
1-(2,3,16-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)ethyl acetate
CID 162865060
methyl (4R)-4-[(5R,8R,9R,10S,12S,13R,14R,17S)-12-acetyloxy-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 125031954
[(2R,3R,4S,5S)-6-acetyloxy-2-[(5S,8R,9S,10S,13S,14S,17S)-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]-2-hydroxy-4,5,6-trimethylheptan-3-yl] acetate
CID 10984577

Frequently Asked Questions

What is the IUPAC name of [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate?
The IUPAC name of [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate (CID 71593686) is [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate.
What is the SMILES notation for [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate?
The canonical SMILES for [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate is COC1(OC)CCC2(C)C(CCC3C2CCC2(COC(C)=O)C3CC(O)C23OC3C(OC(C)=O)C(C)C(C)C(C)(C)O)C1.
What is the InChIKey of [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate?
The InChIKey is YROBYHRRDLTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O9/c1-19(20(2)30(5,6)38)28(42-22(4)36)29-34(43-29)27(37)16-26-24-11-10-23-17-33(39-8,40-9)15-14-31(23,7)25(24)12-13-32(26,34)18-41-21(3)35/h19-20,23-29,37-38H,10-18H2,1-9H3.
What are the key properties of [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate?
[3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate has a molecular weight of 608.81 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3'-(1-acetyloxy-4-hydroxy-2,3,4-trimethylpentyl)-16-hydroxy-3,3-dimethoxy-10-methylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-13-yl]methyl acetate is sourced from PubChem (CID 71593686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).