(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

C22H34O3 — CID 10831466

IUPAC(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCCO[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-4-11-25-20-19(24)13-18-16-6-5-14-12-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h14,16-18,20H,4-13H2,1-3H3/t14-,16+,17-,18-,20-,21-,22-/m0/s1
InChIKeyFFJSEQPXZGAYJQ-PRXWIKJSSA-N
MW346.51 g/mol
LogP4.57
Rot. Bonds3

About (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione

(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (PubChem CID 10831466) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
PubChem CID10831466
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
SMILESCCCO[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H34O3/c1-4-11-25-20-19(24)13-18-16-6-5-14-12-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h14,16-18,20H,4-13H2,1-3H3/t14-,16+,17-,18-,20-,21-,22-/m0/s1
InChIKeyFFJSEQPXZGAYJQ-PRXWIKJSSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S,17R)-17-ethoxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 10664339
(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 15850902
(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57309831
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
17-(methoxymethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 14418317
(5S,8R,9R,10S,13R,14R,17R)-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125037002
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9R,10S,13S,14S)-10,13-dimethyl-17-prop-2-enoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57094015
(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione (CID 10831466) is (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is CCCO[C@H]1C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
The InChIKey is FFJSEQPXZGAYJQ-PRXWIKJSSA-N. The full InChI is InChI=1S/C22H34O3/c1-4-11-25-20-19(24)13-18-16-6-5-14-12-15(23)7-9-21(14,2)17(16)8-10-22(18,20)3/h14,16-18,20H,4-13H2,1-3H3/t14-,16+,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione?
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione has a molecular weight of 346.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propoxy-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione is sourced from PubChem (CID 10831466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).