(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one

C23H34O3 — CID 124912186

IUPAC(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O3/c1-20(2)18-6-5-15-16(21(18,3)10-9-19(20)24)7-11-22(4)17(15)8-12-23(22)25-13-14-26-23/h6,15-17H,5,7-14H2,1-4H3/t15-,16+,17+,21-,22+/m0/s1
InChIKeyWAFJRNODYIQPFV-YGLRMMQHSA-N
MW358.52 g/mol
LogP4.90
Rot. Bonds

About (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one

(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one (PubChem CID 124912186) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
PubChem CID124912186
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
SMILESCC1(C)C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C23H34O3/c1-20(2)18-6-5-15-16(21(18,3)10-9-19(20)24)7-11-22(4)17(15)8-12-23(22)25-13-14-26-23/h6,15-17H,5,7-14H2,1-4H3/t15-,16+,17+,21-,22+/m0/s1
InChIKeyWAFJRNODYIQPFV-YGLRMMQHSA-N
XLogP4.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one with MolForge

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Related Compounds

CID 118650143
CID 118650143
CID 70657816
CID 70657816
CID 59202724
CID 59202724
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163030541
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 6795224
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209
CID 70657823
CID 70657823

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The IUPAC name of (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one (CID 124912186) is (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one is CC1(C)C(=O)CC[C@]2(C)C1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1.
What is the InChIKey of (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
The InChIKey is WAFJRNODYIQPFV-YGLRMMQHSA-N. The full InChI is InChI=1S/C23H34O3/c1-20(2)18-6-5-15-16(21(18,3)10-9-19(20)24)7-11-22(4)17(15)8-12-23(22)25-13-14-26-23/h6,15-17H,5,7-14H2,1-4H3/t15-,16+,17+,21-,22+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one?
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one has a molecular weight of 358.52 g/mol, XLogP of 4.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 124912186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).