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

C34H47NO2 — CID 44576443

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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](NCCC(c3ccccc3)c3ccccc3)[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/C34H47NO2/c1-33-19-17-29-27(28(33)15-16-32(33)37)14-13-25-21-31(36)30(22-34(25,29)2)35-20-18-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25-32,35-37H,13-22H2,1-2H3/t25-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyRIHDAPQDOICKLV-NTIAKZIUSA-N
MW501.76 g/mol
LogP6.54
Rot. Bonds6

About (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 44576443) has the molecular formula C34H47NO2 and a molecular weight of 501.76 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID44576443
Molecular FormulaC34H47NO2
Molecular Weight501.76 g/mol
Exact Mass501.36
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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](NCCC(c3ccccc3)c3ccccc3)[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/C34H47NO2/c1-33-19-17-29-27(28(33)15-16-32(33)37)14-13-25-21-31(36)30(22-34(25,29)2)35-20-18-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25-32,35-37H,13-22H2,1-2H3/t25-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKeyRIHDAPQDOICKLV-NTIAKZIUSA-N
XLogP6.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.76
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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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Related Compounds

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(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(2-phenylethylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 71722875
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-(3-phenylpropylamino)pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
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(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 73349004
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 156013180
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-5-(2-phenylethylamino)pentan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
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10,13-dimethyl-17-[1-(3-phenylpropylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44265334
10,13-dimethyl-17-[1-(2-phenylethylamino)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44265421
(3S,5R,8R,9S,10R,13R,14S,17S)-17-[1-(benzylamino)-3-phenylpropyl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
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(3S,5R,8R,9S,10R,13R,14S,17S)-17-(1-amino-3-phenylpropyl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 44332206
(3S,5R,8R,9S,10R,13R,14S,17S)-17-[1-(benzylamino)ethyl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 44332308

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 44576443) is (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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](NCCC(c3ccccc3)c3ccccc3)[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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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 RIHDAPQDOICKLV-NTIAKZIUSA-N. The full InChI is InChI=1S/C34H47NO2/c1-33-19-17-29-27(28(33)15-16-32(33)37)14-13-25-21-31(36)30(22-34(25,29)2)35-20-18-26(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,25-32,35-37H,13-22H2,1-2H3/t25-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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 501.76 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S,17S)-2-(3,3-diphenylpropylamino)-10,13-dimethyl-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 44576443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).