(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

C24H32O4 — CID 70351002

IUPAC(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC1CC2C3C[C@@H](CO)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@]12CCC(=O)O2
InChIInChI=1S/C24H32O4/c1-14-10-20-17-11-15(13-25)19-12-16(26)4-7-22(19,2)18(17)5-8-23(20,3)24(14)9-6-21(27)28-24/h5,12,14-15,17,20,25H,4,6-11,13H2,1-3H3/t14?,15-,17?,20?,22+,23-,24-/m0/s1
InChIKeyJBXYBAXTWRCKJD-GWRBFLPQSA-N
MW384.52 g/mol
LogP3.98
Rot. Bonds1

About (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (PubChem CID 70351002) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
PubChem CID70351002
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
SMILESCC1CC2C3C[C@@H](CO)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@]12CCC(=O)O2
InChIInChI=1S/C24H32O4/c1-14-10-20-17-11-15(13-25)19-12-16(26)4-7-22(19,2)18(17)5-8-23(20,3)24(14)9-6-21(27)28-24/h5,12,14-15,17,20,25H,4,6-11,13H2,1-3H3/t14?,15-,17?,20?,22+,23-,24-/m0/s1
InChIKeyJBXYBAXTWRCKJD-GWRBFLPQSA-N
XLogP3.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(6S,10R,13S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53492197
(6S,8S,10R,13S,14S,16S,17R)-16-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131854680
disodium;[2-[(6S,10R,13S,16S,17R)-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate
CID 70362329
(8S,10R,13S,14S,17R)-17-(2-bromoacetyl)-17-hydroxy-6,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88820634
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
CID 143903480
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
3-hydroxy-4-[(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22819498
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
(3S,5S,6S,15R,21R,23S)-6,15-dimethyl-7-oxaheptacyclo[12.9.0.02,11.03,5.06,11.015,20.021,23]tricosa-13,19-diene-8,18-dione
CID 70944096
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419656

Frequently Asked Questions

What is the IUPAC name of (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The IUPAC name of (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione (CID 70351002) is (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione.
What is the SMILES notation for (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The canonical SMILES for (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is CC1CC2C3C[C@@H](CO)C4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@]12CCC(=O)O2.
What is the InChIKey of (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
The InChIKey is JBXYBAXTWRCKJD-GWRBFLPQSA-N. The full InChI is InChI=1S/C24H32O4/c1-14-10-20-17-11-15(13-25)19-12-16(26)4-7-22(19,2)18(17)5-8-23(20,3)24(14)9-6-21(27)28-24/h5,12,14-15,17,20,25H,4,6-11,13H2,1-3H3/t14?,15-,17?,20?,22+,23-,24-/m0/s1.
What are the key properties of (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione?
(6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione has a molecular weight of 384.52 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10R,13S,17S)-6-(hydroxymethyl)-10,13,16-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione is sourced from PubChem (CID 70351002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).