[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate

C29H38O6 — CID 163745136

IUPAC[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=C[C@@H](c3ccc(C)o3)[C@@H]3C2C(O)CC2(C)[C@H]3CCC23CCC(=O)O3)C1
InChIInChI=1S/C29H38O6/c1-16-5-6-23(33-16)20-14-18-13-19(34-17(2)30)7-10-27(18,3)26-22(31)15-28(4)21(25(20)26)8-11-29(28)12-9-24(32)35-29/h5-6,14,19-22,25-26,31H,7-13,15H2,1-4H3/t19?,20-,21-,22?,25-,26?,27?,28?,29?/m0/s1
InChIKeyLLELNCSQTOHQTN-IRGPOZQSSA-N
MW482.62 g/mol
LogP5.22
Rot. Bonds2

About [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate

[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate (PubChem CID 163745136) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate.

Molecular Properties

Compound Name[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
PubChem CID163745136
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=C[C@@H](c3ccc(C)o3)[C@@H]3C2C(O)CC2(C)[C@H]3CCC23CCC(=O)O3)C1
InChIInChI=1S/C29H38O6/c1-16-5-6-23(33-16)20-14-18-13-19(34-17(2)30)7-10-27(18,3)26-22(31)15-28(4)21(25(20)26)8-11-29(28)12-9-24(32)35-29/h5-6,14,19-22,25-26,31H,7-13,15H2,1-4H3/t19?,20-,21-,22?,25-,26?,27?,28?,29?/m0/s1
InChIKeyLLELNCSQTOHQTN-IRGPOZQSSA-N
XLogP5.22
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate with MolForge

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Related Compounds

methyl (3S,7S,11R,17R)-3,11-dihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 148936137
methyl (3S,7S,8S,10R,13S,14S,17R)-3,11-dihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 157403122
methyl (3S,7S,11R,17R)-11-acetyloxy-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 142894735
methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 142866440
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58825369
(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
3-[(7R,8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 21058434
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
S-[(3S,7R,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 132580899
[(3S,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 135013280

Frequently Asked Questions

What is the IUPAC name of [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The IUPAC name of [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate (CID 163745136) is [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate.
What is the SMILES notation for [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The canonical SMILES for [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate is CC(=O)OC1CCC2(C)C(=C[C@@H](c3ccc(C)o3)[C@@H]3C2C(O)CC2(C)[C@H]3CCC23CCC(=O)O3)C1.
What is the InChIKey of [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
The InChIKey is LLELNCSQTOHQTN-IRGPOZQSSA-N. The full InChI is InChI=1S/C29H38O6/c1-16-5-6-23(33-16)20-14-18-13-19(34-17(2)30)7-10-27(18,3)26-22(31)15-28(4)21(25(20)26)8-11-29(28)12-9-24(32)35-29/h5-6,14,19-22,25-26,31H,7-13,15H2,1-4H3/t19?,20-,21-,22?,25-,26?,27?,28?,29?/m0/s1.
What are the key properties of [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate?
[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate has a molecular weight of 482.62 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate is sourced from PubChem (CID 163745136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).