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

C23H37NO — CID 87550325

IUPAC(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(N5CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO/c1-4-16-6-8-19-18-7-5-17-15-23(25,24-13-14-24)12-11-22(17,3)20(18)9-10-21(16,19)2/h5,16,18-20,25H,4,6-15H2,1-3H3/t16-,18-,19-,20-,21+,22-,23-/m0/s1
InChIKeyGGRLYQOPJMTEBJ-LBRICPRVSA-N
MW343.56 g/mol
LogP4.98
Rot. Bonds2

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

(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 87550325) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID87550325
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(N5CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO/c1-4-16-6-8-19-18-7-5-17-15-23(25,24-13-14-24)12-11-22(17,3)20(18)9-10-21(16,19)2/h5,16,18-20,25H,4,6-15H2,1-3H3/t16-,18-,19-,20-,21+,22-,23-/m0/s1
InChIKeyGGRLYQOPJMTEBJ-LBRICPRVSA-N
XLogP4.98
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,10R,13S,17S)-17-[(2-hydroxy-2-methylpropoxy)methyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 71510504
ethane;(3S,8S,10R,13R,14S,17S)-17-[(4S)-4-hydroxyhexyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144728844
(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-4,4,10,13-tetramethyl-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 151315682
17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 78092197
(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylheptyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 138604509
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(8S,9S,10R,13R,14S,17S)-2-chloro-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70563231
(3S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 144728831
(3S,8S,9S,10R,13R,14S,17S)-3-(3-chloropropoxy)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154368669
(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 144551942
methyl 5-[(3S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145230510
(3R,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 154299677

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 87550325) is (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(N5CC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is GGRLYQOPJMTEBJ-LBRICPRVSA-N. The full InChI is InChI=1S/C23H37NO/c1-4-16-6-8-19-18-7-5-17-15-23(25,24-13-14-24)12-11-22(17,3)20(18)9-10-21(16,19)2/h5,16,18-20,25H,4,6-15H2,1-3H3/t16-,18-,19-,20-,21+,22-,23-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 343.56 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17S)-3-(aziridin-1-yl)-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 87550325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).