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

C27H42N2 — CID 141209476

IUPAC1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(N4CCCC4)CC(N4CCCC4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C27H42N2/c1-26-12-7-8-23(26)22-10-9-20-18-21(28-14-3-4-15-28)19-25(29-16-5-6-17-29)27(20,2)24(22)11-13-26/h9,18,22-25H,3-8,10-17,19H2,1-2H3/t22-,23-,24-,25?,26-,27-/m0/s1
InChIKeyTYAKIXIUVJFTJZ-BLBKDVNQSA-N
MW394.65 g/mol
LogP6.00
Rot. Bonds2

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

1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine (PubChem CID 141209476) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine
PubChem CID141209476
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(N4CCCC4)CC(N4CCCC4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C27H42N2/c1-26-12-7-8-23(26)22-10-9-20-18-21(28-14-3-4-15-28)19-25(29-16-5-6-17-29)27(20,2)24(22)11-13-26/h9,18,22-25H,3-8,10-17,19H2,1-2H3/t22-,23-,24-,25?,26-,27-/m0/s1
InChIKeyTYAKIXIUVJFTJZ-BLBKDVNQSA-N
XLogP6.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174381888
(1R,8S,9S,10S,13S,14S)-1-[di(propan-2-yl)carbamoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 126617912
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
[(10R,13S)-10,13-dimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-6-yl]methyl methanesulfonate;(1S,10R,13S)-10,13-dimethyl-1,3-dipyrrolidin-1-yl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one;(10R,13S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione;(10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 161334473
(10R,13S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbothioic S-acid
CID 18645228
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
CID 158975805
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574495

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine?
The IUPAC name of 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine (CID 141209476) is 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine?
The canonical SMILES for 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine is C[C@@]12CCC[C@H]1[C@@H]1CC=C3C=C(N4CCCC4)CC(N4CCCC4)[C@]3(C)[C@H]1CC2.
What is the InChIKey of 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine?
The InChIKey is TYAKIXIUVJFTJZ-BLBKDVNQSA-N. The full InChI is InChI=1S/C27H42N2/c1-26-12-7-8-23(26)22-10-9-20-18-21(28-14-3-4-15-28)19-25(29-16-5-6-17-29)27(20,2)24(22)11-13-26/h9,18,22-25H,3-8,10-17,19H2,1-2H3/t22-,23-,24-,25?,26-,27-/m0/s1.
What are the key properties of 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine?
1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine has a molecular weight of 394.65 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10R,13S,14S)-10,13-dimethyl-1-pyrrolidin-1-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]pyrrolidine is sourced from PubChem (CID 141209476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).