(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

C33H47NO3 — CID 70811401

IUPAC(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
SMILESCC(C)C[C@H]1C(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CN1Cc1ccccc1
InChIInChI=1S/C33H47NO3/c1-22(2)18-28-30(36)37-33(21-34(28)20-23-8-6-5-7-9-23)17-16-31(3)24(19-33)10-11-25-26-12-13-29(35)32(26,4)15-14-27(25)31/h5-9,22,24-28H,10-21H2,1-4H3/t24-,25-,26-,27-,28-,31-,32-,33+/m0/s1
InChIKeyZXNGALYTDXDNJO-BUHQOFETSA-N
MW505.74 g/mol
LogP6.81
Rot. Bonds4

About (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

(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 (PubChem CID 70811401) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70811401
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC Name(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
SMILESCC(C)C[C@H]1C(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CN1Cc1ccccc1
InChIInChI=1S/C33H47NO3/c1-22(2)18-28-30(36)37-33(21-34(28)20-23-8-6-5-7-9-23)17-16-31(3)24(19-33)10-11-25-26-12-13-29(35)32(26,4)15-14-27(25)31/h5-9,22,24-28H,10-21H2,1-4H3/t24-,25-,26-,27-,28-,31-,32-,33+/m0/s1
InChIKeyZXNGALYTDXDNJO-BUHQOFETSA-N
XLogP6.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1C(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CN1Cc1ccccc1.
What is the InChIKey of (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?
The InChIKey is ZXNGALYTDXDNJO-BUHQOFETSA-N. The full InChI is InChI=1S/C33H47NO3/c1-22(2)18-28-30(36)37-33(21-34(28)20-23-8-6-5-7-9-23)17-16-31(3)24(19-33)10-11-25-26-12-13-29(35)32(26,4)15-14-27(25)31/h5-9,22,24-28H,10-21H2,1-4H3/t24-,25-,26-,27-,28-,31-,32-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.74 g/mol, XLogP of 6.81, 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)-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 is sourced from PubChem (CID 70811401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).