1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C26H39NO3 — CID 67860926

IUPAC1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4C=C(N5CCCC5)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C26H39NO3/c1-17-15-22-21-8-7-19-16-20(27-13-5-6-14-27)9-10-23(19,3)25(21,29)12-11-24(22,4)26(17,30)18(2)28/h7,16-17,21-22,29-30H,5-6,8-15H2,1-4H3/t17?,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyAZCWOMSLERROMY-HUUFGZOKSA-N
MW413.60 g/mol
LogP4.22
Rot. Bonds2

About 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 67860926) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID67860926
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4C=C(N5CCCC5)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C26H39NO3/c1-17-15-22-21-8-7-19-16-20(27-13-5-6-14-27)9-10-23(19,3)25(21,29)12-11-24(22,4)26(17,30)18(2)28/h7,16-17,21-22,29-30H,5-6,8-15H2,1-4H3/t17?,21-,22-,23-,24-,25+,26-/m0/s1
InChIKeyAZCWOMSLERROMY-HUUFGZOKSA-N
XLogP4.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 67860926) is 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CC=C4C=C(N5CCCC5)CC[C@]4(C)[C@@]3(O)CC[C@@]21C.
What is the InChIKey of 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is AZCWOMSLERROMY-HUUFGZOKSA-N. The full InChI is InChI=1S/C26H39NO3/c1-17-15-22-21-8-7-19-16-20(27-13-5-6-14-27)9-10-23(19,3)25(21,29)12-11-24(22,4)26(17,30)18(2)28/h7,16-17,21-22,29-30H,5-6,8-15H2,1-4H3/t17?,21-,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 413.60 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S,13S,14S,17R)-9,17-dihydroxy-10,13,16-trimethyl-3-pyrrolidin-1-yl-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 67860926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).