(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H45NO — CID 146659395

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](N[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H45NO/c1-19(21-8-6-5-7-9-21)30-20(2)26-12-13-27-25-11-10-22-18-28(3,31)16-14-23(22)24(25)15-17-29(26,27)4/h5-9,19-20,22-27,30-31H,10-18H2,1-4H3/t19-,20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyFNWSEFJELZZFCS-JJEIJAOWSA-N
MW423.69 g/mol
LogP6.75
Rot. Bonds4

About (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146659395) has the molecular formula C29H45NO and a molecular weight of 423.69 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146659395
Molecular FormulaC29H45NO
Molecular Weight423.69 g/mol
Exact Mass423.35
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@H](N[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H45NO/c1-19(21-8-6-5-7-9-21)30-20(2)26-12-13-27-25-11-10-22-18-28(3,31)16-14-23(22)24(25)15-17-29(26,27)4/h5-9,19-20,22-27,30-31H,10-18H2,1-4H3/t19-,20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyFNWSEFJELZZFCS-JJEIJAOWSA-N
XLogP6.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146659395) is (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@H](N[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is FNWSEFJELZZFCS-JJEIJAOWSA-N. The full InChI is InChI=1S/C29H45NO/c1-19(21-8-6-5-7-9-21)30-20(2)26-12-13-27-25-11-10-22-18-28(3,31)16-14-23(22)24(25)15-17-29(26,27)4/h5-9,19-20,22-27,30-31H,10-18H2,1-4H3/t19-,20-,22-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 423.69 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-[(1R)-1-[[(1R)-1-phenylethyl]amino]ethyl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146659395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).