(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C29H38O6 — CID 12044128

IUPAC(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2=C3[C@@H](CC[C@@]2(O)C1)[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1
InChIInChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-7,20-22,26,31H,8-17H2,1-3H3/t20-,21+,22-,27-,28+/m0/s1
InChIKeyVCIAPUGQFKBNLT-CQRWOGKFSA-N
MW482.62 g/mol
LogP4.82
Rot. Bonds4

About (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 12044128) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID12044128
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1(OC)CCC2=C3[C@@H](CC[C@@]2(O)C1)[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1
InChIInChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-7,20-22,26,31H,8-17H2,1-3H3/t20-,21+,22-,27-,28+/m0/s1
InChIKeyVCIAPUGQFKBNLT-CQRWOGKFSA-N
XLogP4.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,11R,13S,17S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,11,12,14,17-decahydrocyclopenta[a]phenanthrene-5,17-diol
CID 68833129
(5'R,8'S,11'R,13'S,14'S)-11'-(4-cyclopropylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122554735
(5'S,8'S,11'R,13'S,14'R)-11'-[4-(dimethylamino)phenyl]-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 131698774
(5'R,13'S)-5'-hydroxy-11'-[4-(hydroxymethyl)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134583140
(5R,11R,13S)-11-(4-bromophenyl)-5-hydroxy-13-methylspiro[2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxolane]-17-one
CID 71243266
(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122577646
(5'R,8'S,13'S,14'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 172546187
(5'R,13'S)-11'-(4-heptylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 122577662
(5R,8S,11R,13S,14S,17S)-11-[4-(dimethoxymethyl)phenyl]-3,3,17-trimethoxy-17-(methoxymethyl)-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-5-ol
CID 15542988
(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
CID 67696497
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-9'-[4-(dimethylamino)phenyl]-6'-methoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832457
(1'S,2'S,4'S,6'S,7'S,9'R,16'R)-6'-ethoxy-9'-(4-methoxyphenyl)-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-10-ene]-16'-ol
CID 67832491

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 12044128) is (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is COC1(OC)CCC2=C3[C@@H](CC[C@@]2(O)C1)[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]3c1ccc(C2OCCO2)cc1.
What is the InChIKey of (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VCIAPUGQFKBNLT-CQRWOGKFSA-N. The full InChI is InChI=1S/C29H38O6/c1-27-16-21(18-4-6-19(7-5-18)26-34-14-15-35-26)25-20(22(27)8-9-24(27)30)10-12-28(31)17-29(32-2,33-3)13-11-23(25)28/h4-7,20-22,26,31H,8-17H2,1-3H3/t20-,21+,22-,27-,28+/m0/s1.
What are the key properties of (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 482.62 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11R,13S,14S)-11-[4-(1,3-dioxolan-2-yl)phenyl]-5-hydroxy-3,3-dimethoxy-13-methyl-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 12044128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).