(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C29H44N2O2 — CID 44576455

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCN(c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C29H44N2O2/c1-28-13-12-24-22(23(28)10-11-27(28)33)9-8-20-18-26(32)25(19-29(20,24)2)31-16-14-30(15-17-31)21-6-4-3-5-7-21/h3-7,20,22-27,32-33H,8-19H2,1-2H3/t20-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyLDFIPGKYVVIFCC-VZCLVPMLSA-N
MW452.68 g/mol
LogP4.55
Rot. Bonds2

About (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44576455) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID44576455
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCN(c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C29H44N2O2/c1-28-13-12-24-22(23(28)10-11-27(28)33)9-8-20-18-26(32)25(19-29(20,24)2)31-16-14-30(15-17-31)21-6-4-3-5-7-21/h3-7,20,22-27,32-33H,8-19H2,1-2H3/t20-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKeyLDFIPGKYVVIFCC-VZCLVPMLSA-N
XLogP4.55
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 44576455) is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](N3CCN(c4ccccc4)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is LDFIPGKYVVIFCC-VZCLVPMLSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-28-13-12-24-22(23(28)10-11-27(28)33)9-8-20-18-26(32)25(19-29(20,24)2)31-16-14-30(15-17-31)21-6-4-3-5-7-21/h3-7,20,22-27,32-33H,8-19H2,1-2H3/t20-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 452.68 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(4-phenylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 44576455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).