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

C29H39NO3 — CID 70811404

IUPAC(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
SMILESC[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1ccccc1)CC(=O)O3
InChIInChI=1S/C29H39NO3/c1-27-14-15-29(19-30(18-26(32)33-29)17-20-6-4-3-5-7-20)16-21(27)8-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h3-7,21-24H,8-19H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyOJIJWVXFNIMWRG-BMFXWLQISA-N
MW449.64 g/mol
LogP5.40
Rot. Bonds2

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

(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione (PubChem CID 70811404) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
PubChem CID70811404
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
SMILESC[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1ccccc1)CC(=O)O3
InChIInChI=1S/C29H39NO3/c1-27-14-15-29(19-30(18-26(32)33-29)17-20-6-4-3-5-7-20)16-21(27)8-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h3-7,21-24H,8-19H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyOJIJWVXFNIMWRG-BMFXWLQISA-N
XLogP5.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R,3'S,5S,8R,9S,10S,13S,14S)-3'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
CID 72547264
(3R,3'S,5S,8R,9S,10S,13S,14S)-3',4'-dibenzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
CID 72547512
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4'-[4-(trifluoromethyl)benzoyl]spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
CID 122186321
benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
CID 90667346
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56658099
(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperidin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56665026
(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(methyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56668472
(3R,5S,8R,9S,10S,13S,14S)-3-[[benzyl(ethyl)amino]methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675357
(3R,5S,8R,9S,10S,13S,14S)-3-[(4-benzylpiperazin-1-yl)methyl]-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56675361
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56678694
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56682014
(3R,3'S,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethyl-3'-(2-methylpropyl)spiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione
CID 70811401

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione (CID 70811404) is (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione is C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)CN(Cc1ccccc1)CC(=O)O3.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
The InChIKey is OJIJWVXFNIMWRG-BMFXWLQISA-N. The full InChI is InChI=1S/C29H39NO3/c1-27-14-15-29(19-30(18-26(32)33-29)17-20-6-4-3-5-7-20)16-21(27)8-9-22-23-10-11-25(31)28(23,2)13-12-24(22)27/h3-7,21-24H,8-19H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione?
(3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione has a molecular weight of 449.64 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-4'-benzyl-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6'-morpholine]-2',17-dione is sourced from PubChem (CID 70811404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).