(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

C23H32O3 — CID 143827661

IUPAC(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESCC[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1CCC21C=CCO1
InChIInChI=1S/C23H32O3/c1-2-22-9-6-18-17-5-4-16(25)13-19(17)15(14-24)12-20(18)21(22)7-10-23(22)8-3-11-26-23/h3,8,13,15,17-18,20-21,24H,2,4-7,9-12,14H2,1H3/t15-,17?,18?,20?,21?,22-,23?/m0/s1
InChIKeyHZRWBHDMULHBAO-STEOSIIISA-N
MW356.51 g/mol
LogP4.06
Rot. Bonds2

About (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (PubChem CID 143827661) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

Molecular Properties

Compound Name(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
PubChem CID143827661
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESCC[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1CCC21C=CCO1
InChIInChI=1S/C23H32O3/c1-2-22-9-6-18-17-5-4-16(25)13-19(17)15(14-24)12-20(18)21(22)7-10-23(22)8-3-11-26-23/h3,8,13,15,17-18,20-21,24H,2,4-7,9-12,14H2,1H3/t15-,17?,18?,20?,21?,22-,23?/m0/s1
InChIKeyHZRWBHDMULHBAO-STEOSIIISA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10R,13S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617867
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89223030
(10'R,14'S)-14'-methylspiro[2H-furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 143827673
1-[(10R,13S,17R)-13-ethylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]-3-yl]pyrrolidine;(10R,13S,17R)-13-ethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 157279169
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(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
(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115366
(1S,2R,4R,10R,11S,14S,15R,18S)-14-ethyl-15-hydroxy-15-(3-hydroxypropyl)pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 70625929
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963

Frequently Asked Questions

What is the IUPAC name of (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The IUPAC name of (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 143827661) is (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.
What is the SMILES notation for (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The canonical SMILES for (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is CC[C@]12CCC3C4CCC(=O)C=C4[C@H](CO)CC3C1CCC21C=CCO1.
What is the InChIKey of (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The InChIKey is HZRWBHDMULHBAO-STEOSIIISA-N. The full InChI is InChI=1S/C23H32O3/c1-2-22-9-6-18-17-5-4-16(25)13-19(17)15(14-24)12-20(18)21(22)7-10-23(22)8-3-11-26-23/h3,8,13,15,17-18,20-21,24H,2,4-7,9-12,14H2,1H3/t15-,17?,18?,20?,21?,22-,23?/m0/s1.
What are the key properties of (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one has a molecular weight of 356.51 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is sourced from PubChem (CID 143827661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).