(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

C36H45NO3 — CID 72547512

IUPAC(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
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)[C@@H](Cc1ccccc1)C(=O)O3
InChIInChI=1S/C36H45NO3/c1-34-19-20-36(22-27(34)13-14-28-29-15-16-32(38)35(29,2)18-17-30(28)34)24-37(23-26-11-7-4-8-12-26)31(33(39)40-36)21-25-9-5-3-6-10-25/h3-12,27-31H,13-24H2,1-2H3/t27-,28-,29-,30-,31-,34-,35-,36+/m0/s1
InChIKeyHDSBPWALSVPVOL-CYQIHANRSA-N
MW539.76 g/mol
LogP7.01
Rot. Bonds4

About (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

(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 (PubChem CID 72547512) has the molecular formula C36H45NO3 and a molecular weight of 539.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72547512
Molecular FormulaC36H45NO3
Molecular Weight539.76 g/mol
Exact Mass539.34
IUPAC Name(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
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)[C@@H](Cc1ccccc1)C(=O)O3
InChIInChI=1S/C36H45NO3/c1-34-19-20-36(22-27(34)13-14-28-29-15-16-32(38)35(29,2)18-17-30(28)34)24-37(23-26-11-7-4-8-12-26)31(33(39)40-36)21-25-9-5-3-6-10-25/h3-12,27-31H,13-24H2,1-2H3/t27-,28-,29-,30-,31-,34-,35-,36+/m0/s1
InChIKeyHDSBPWALSVPVOL-CYQIHANRSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)[C@@H](Cc1ccccc1)C(=O)O3.
What is the InChIKey of (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?
The InChIKey is HDSBPWALSVPVOL-CYQIHANRSA-N. The full InChI is InChI=1S/C36H45NO3/c1-34-19-20-36(22-27(34)13-14-28-29-15-16-32(38)35(29,2)18-17-30(28)34)24-37(23-26-11-7-4-8-12-26)31(33(39)40-36)21-25-9-5-3-6-10-25/h3-12,27-31H,13-24H2,1-2H3/t27-,28-,29-,30-,31-,34-,35-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.76 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72547512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).