(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C25H33NO — CID 122190078

IUPAC(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/c3ccccc3)CC[C@@H]12
InChIInChI=1S/C25H33NO/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/h3-8,19-22,27H,9-16H2,1-2H3/b26-23+/t19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyKUIWKUDCNPFWEL-CGZUMTCDSA-N
MW363.55 g/mol
LogP6.08
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 122190078) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID122190078
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/c3ccccc3)CC[C@@H]12
InChIInChI=1S/C25H33NO/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/h3-8,19-22,27H,9-16H2,1-2H3/b26-23+/t19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyKUIWKUDCNPFWEL-CGZUMTCDSA-N
XLogP6.08
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 122190078) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/c3ccccc3)CC[C@@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is KUIWKUDCNPFWEL-CGZUMTCDSA-N. The full InChI is InChI=1S/C25H33NO/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/h3-8,19-22,27H,9-16H2,1-2H3/b26-23+/t19-,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 363.55 g/mol, XLogP of 6.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 122190078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).