(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

C25H37NO2 — CID 67726568

IUPAC(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2Nc1ccccc1.O
InChIInChI=1S/C25H35NO.H2O/c1-24-14-12-19(27)16-17(24)8-9-20-21-10-11-23(25(21,2)15-13-22(20)24)26-18-6-4-3-5-7-18;/h3-8,19-23,26-27H,9-16H2,1-2H3;1H2/t19-,20+,21+,22+,23+,24+,25+;/m1./s1
InChIKeyKYMANMSTZVRASF-FQHFRAKISA-N
MW383.58 g/mol
LogP4.97
Rot. Bonds2

About (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate

(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate (PubChem CID 67726568) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
PubChem CID67726568
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2Nc1ccccc1.O
InChIInChI=1S/C25H35NO.H2O/c1-24-14-12-19(27)16-17(24)8-9-20-21-10-11-23(25(21,2)15-13-22(20)24)26-18-6-4-3-5-7-18;/h3-8,19-23,26-27H,9-16H2,1-2H3;1H2/t19-,20+,21+,22+,23+,24+,25+;/m1./s1
InChIKeyKYMANMSTZVRASF-FQHFRAKISA-N
XLogP4.97
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate with MolForge

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Related Compounds

(6R)-6-[(1R,3aS,4E,7aR)-4-(2-anilinoethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 163777270
(1R,2S,10S,12S,13R,16R,18R)-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-16-ol
CID 46871719
US20230322846, Example 505
CID 146660107
(3S,10R,13S,17S)-17-(benzylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46942558
(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
US20230322846, Example 25
CID 146628332
US20230322846, Example 38
CID 146628635
17-[1-(benzylamino)ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44265386
(3S,5R,10S,13R,14R,17R)-17-[(2R)-5-anilinopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102530803
5,5,6-Trimethyl-3-[phenyl(phenylamino)methyl]bicyclo[2.2.1]heptan-2-ol
CID 602838
US20230322846, Example 39
CID 146628122
US20230322846, Example 26
CID 146628170

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate?
The IUPAC name of (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate (CID 67726568) is (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate?
The canonical SMILES for (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2Nc1ccccc1.O.
What is the InChIKey of (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate?
The InChIKey is KYMANMSTZVRASF-FQHFRAKISA-N. The full InChI is InChI=1S/C25H35NO.H2O/c1-24-14-12-19(27)16-17(24)8-9-20-21-10-11-23(25(21,2)15-13-22(20)24)26-18-6-4-3-5-7-18;/h3-8,19-23,26-27H,9-16H2,1-2H3;1H2/t19-,20+,21+,22+,23+,24+,25+;/m1./s1.
What are the key properties of (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate?
(3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate has a molecular weight of 383.58 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S,17S)-17-anilino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrate is sourced from PubChem (CID 67726568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).