(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

C29H39NO3 — CID 72547264

IUPAC(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
SMILESC[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C29H39NO3/c1-27-14-15-29(18-30-24(26(32)33-29)16-19-6-4-3-5-7-19)17-20(27)8-9-21-22-10-11-25(31)28(22,2)13-12-23(21)27/h3-7,20-24,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyOVBVPGFTBBLZOR-ZRXWQUTISA-N
MW449.64 g/mol
LogP5.09
Rot. Bonds2

About (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

(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 (PubChem CID 72547264) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72547264
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name(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
SMILESC[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C29H39NO3/c1-27-14-15-29(18-30-24(26(32)33-29)16-19-6-4-3-5-7-19)17-20(27)8-9-21-22-10-11-25(31)28(22,2)13-12-23(21)27/h3-7,20-24,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24-,27-,28-,29+/m0/s1
InChIKeyOVBVPGFTBBLZOR-ZRXWQUTISA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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'-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,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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is OVBVPGFTBBLZOR-ZRXWQUTISA-N. The full InChI is InChI=1S/C29H39NO3/c1-27-14-15-29(18-30-24(26(32)33-29)16-19-6-4-3-5-7-19)17-20(27)8-9-21-22-10-11-25(31)28(22,2)13-12-23(21)27/h3-7,20-24,30H,8-18H2,1-2H3/t20-,21-,22-,23-,24-,27-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.64 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 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'-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 72547264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).