(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C21H34O2 — CID 11209357

IUPAC(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H34O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18+,20+,21+/m1/s1
InChIKeyRJODAAQFAMVBRV-ZXJCNBCUSA-N
MW318.50 g/mol
LogP5.00
Rot. Bonds2

About (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11209357) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11209357
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C21H34O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18+,20+,21+/m1/s1
InChIKeyRJODAAQFAMVBRV-ZXJCNBCUSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 11209357) is (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is RJODAAQFAMVBRV-ZXJCNBCUSA-N. The full InChI is InChI=1S/C21H34O2/c1-4-23-15-9-11-20(2)14(13-15)5-6-16-17-7-8-19(22)21(17,3)12-10-18(16)20/h14-18H,4-13H2,1-3H3/t14?,15-,16+,17+,18+,20+,21+/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 318.50 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11209357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).