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

C27H43NO4 — CID 70346488

IUPAC(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC(OCCOCCN3CCCC3)CC[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H43NO4/c1-26-10-9-22-20(21(26)7-8-25(26)30)17-24(29)23-6-5-19(18-27(22,23)2)32-16-15-31-14-13-28-11-3-4-12-28/h19-23H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,26-,27+/m0/s1
InChIKeyCVGKRNAHIGKZCY-CCTWHYMMSA-N
MW445.64 g/mol
LogP4.27
Rot. Bonds7

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

(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (PubChem CID 70346488) has the molecular formula C27H43NO4 and a molecular weight of 445.64 g/mol. Its IUPAC name is (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.

Molecular Properties

Compound Name(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
PubChem CID70346488
Molecular FormulaC27H43NO4
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
SMILESC[C@]12CC(OCCOCCN3CCCC3)CC[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H43NO4/c1-26-10-9-22-20(21(26)7-8-25(26)30)17-24(29)23-6-5-19(18-27(22,23)2)32-16-15-31-14-13-28-11-3-4-12-28/h19-23H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,26-,27+/m0/s1
InChIKeyCVGKRNAHIGKZCY-CCTWHYMMSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,5,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,6,17-trione
CID 68729179
10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430834
3-(2-aminoethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 75600389
(3Z,5S,8R,9S,10R,13S,14S)-3-(4-aminobutoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44578007
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 21309613
(5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 158521182
3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 534628
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 45033531
(8R,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 91236783

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The IUPAC name of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione (CID 70346488) is (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione.
What is the SMILES notation for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The canonical SMILES for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is C[C@]12CC(OCCOCCN3CCCC3)CC[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
The InChIKey is CVGKRNAHIGKZCY-CCTWHYMMSA-N. The full InChI is InChI=1S/C27H43NO4/c1-26-10-9-22-20(21(26)7-8-25(26)30)17-24(29)23-6-5-19(18-27(22,23)2)32-16-15-31-14-13-28-11-3-4-12-28/h19-23H,3-18H2,1-2H3/t19?,20-,21-,22-,23+,26-,27+/m0/s1.
What are the key properties of (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione?
(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione has a molecular weight of 445.64 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10R,13S,14S)-10,13-dimethyl-2-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione is sourced from PubChem (CID 70346488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).