(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one

C25H34O2 — CID 10883074

IUPAC(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)C5(C[C@@H]34)[C@@H]3CCC[C@@H]35)C2CC1
InChIInChI=1S/C25H34O2/c1-3-27-16-8-10-17-15(13-16)7-9-19-18(17)11-12-24(2)22(19)14-25(23(24)26)20-5-4-6-21(20)25/h7,13,17-22H,3-6,8-12,14H2,1-2H3/t17?,18-,19-,20-,21+,22+,24+,25?/m1/s1
InChIKeyAMLQTPAQSXAGSV-ZTNLZDIWSA-N
MW366.55 g/mol
LogP5.68
Rot. Bonds2

About (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one

(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one (PubChem CID 10883074) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one.

Molecular Properties

Compound Name(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
PubChem CID10883074
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one
SMILESCCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)C5(C[C@@H]34)[C@@H]3CCC[C@@H]35)C2CC1
InChIInChI=1S/C25H34O2/c1-3-27-16-8-10-17-15(13-16)7-9-19-18(17)11-12-24(2)22(19)14-25(23(24)26)20-5-4-6-21(20)25/h7,13,17-22H,3-6,8-12,14H2,1-2H3/t17?,18-,19-,20-,21+,22+,24+,25?/m1/s1
InChIKeyAMLQTPAQSXAGSV-ZTNLZDIWSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one with MolForge

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Related Compounds

[(8R,9S,10R,13R,14R,17R)-3-ethoxy-13,17-dimethyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 125124475
(13S,17R)-3-ethoxy-13-ethyl-17-ethynyl-17-prop-1-en-2-yloxy-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene
CID 121231015
1-[(8R,9S,10R,13S,14S,16R,17S)-16-ethyl-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 10937244
3-ethoxy-13-ethyl-11,17-dimethyl-17-nitroso-1,2,7,8,9,10,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-ol
CID 166716148
(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 154097865
4-[(8R,9S,10R,13S,14S,17R)-3-ethoxy-13-ethyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoxy-trimethylsilane
CID 54248031
(8R,9S,10R,13S,14S)-16-ethenyl-3-ethoxy-16-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 73212112
(8R,13S,17R)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118982456
(8R,13S)-13-ethyl-17-ethynyl-3-methoxy-16-methylidene-1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-ol
CID 118946178
[(10R,13S)-3-methoxy-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 142104907
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173

Frequently Asked Questions

What is the IUPAC name of (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one?
The IUPAC name of (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one (CID 10883074) is (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one.
What is the SMILES notation for (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one?
The canonical SMILES for (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one is CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)C(=O)C5(C[C@@H]34)[C@@H]3CCC[C@@H]35)C2CC1.
What is the InChIKey of (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one?
The InChIKey is AMLQTPAQSXAGSV-ZTNLZDIWSA-N. The full InChI is InChI=1S/C25H34O2/c1-3-27-16-8-10-17-15(13-16)7-9-19-18(17)11-12-24(2)22(19)14-25(23(24)26)20-5-4-6-21(20)25/h7,13,17-22H,3-6,8-12,14H2,1-2H3/t17?,18-,19-,20-,21+,22+,24+,25?/m1/s1.
What are the key properties of (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one?
(1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one has a molecular weight of 366.55 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'S,8R,9S,13S,14S)-3-ethoxy-13-methylspiro[1,2,7,8,9,10,11,12,14,15-decahydrocyclopenta[a]phenanthrene-16,6'-bicyclo[3.1.0]hexane]-17-one is sourced from PubChem (CID 10883074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).