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

C27H41NO — CID 146628170

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H41NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,18-19,21-25,28-29H,9-17H2,1-3H3/t18-,19+,21-,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyLZDKRNOIMUYXAO-UKBCBNKNSA-N
MW395.63 g/mol
LogP6.51
Rot. Bonds3

About (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146628170) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146628170
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H41NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,18-19,21-25,28-29H,9-17H2,1-3H3/t18-,19+,21-,22+,23+,24+,25-,26+,27+/m0/s1
InChIKeyLZDKRNOIMUYXAO-UKBCBNKNSA-N
XLogP6.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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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Related Compounds

3-(Anilinomethyl)adamantan-1-ol;hydrochloride
CID 137651945
(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
US20230322846, Example 490
CID 146628024
US20230322846, Example 505
CID 146660107
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-phenylpentanamide
CID 166634993
US20230322846, Example 489
CID 146628025
US20230322846, Example 76
CID 146628172
US20230322846, Example 25
CID 146628332
US20230322846, Example 33
CID 146628390
US20230322846, Example 497
CID 146628580
US20230322846, Example 38
CID 146628635
US20230322846, Example 208
CID 146659395

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146628170) is (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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](Nc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LZDKRNOIMUYXAO-UKBCBNKNSA-N. The full InChI is InChI=1S/C27H41NO/c1-18(28-20-7-5-4-6-8-20)24-11-12-25-23-10-9-19-17-26(2,29)15-13-21(19)22(23)14-16-27(24,25)3/h4-8,18-19,21-25,28-29H,9-17H2,1-3H3/t18-,19+,21-,22+,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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 395.63 g/mol, XLogP of 6.51, 3 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)-17-[(1S)-1-anilinoethyl]-3,13-dimethyl-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 146628170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).