(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol

C23H39NO — CID 134139794

IUPAC(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
SMILESC/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO/c1-5-18-21(25)14-20-17-8-7-15-13-16(24-6-2)9-11-22(15,3)19(17)10-12-23(18,20)4/h5,15-17,19-21,24-25H,6-14H2,1-4H3/b18-5-/t15?,16-,17-,19+,20+,21-,22+,23-/m1/s1
InChIKeyYKSSCHLSKKEPGG-GVWFNHNYSA-N
MW345.57 g/mol
LogP4.92
Rot. Bonds2

About (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol

(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 134139794) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
PubChem CID134139794
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol
SMILESC/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO/c1-5-18-21(25)14-20-17-8-7-15-13-16(24-6-2)9-11-22(15,3)19(17)10-12-23(18,20)4/h5,15-17,19-21,24-25H,6-14H2,1-4H3/b18-5-/t15?,16-,17-,19+,20+,21-,22+,23-/m1/s1
InChIKeyYKSSCHLSKKEPGG-GVWFNHNYSA-N
XLogP4.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol with MolForge

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Related Compounds

N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide
CID 147830950
(17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16-diol
CID 70880848
(8S,9S,10S,13S,14S)-N-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 22214754
(3R,10S,13S,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 53481634
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
(5R,10S,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59976913
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399
(3R,5S,9S,10S,13S,14S,16R,17E)-17-ethylidene-16-methoxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145443154
(3R,5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68514877
(3R,5R,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68519788
[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
CID 163172154

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The IUPAC name of (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol (CID 134139794) is (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol is C/C=C1/[C@H](O)C[C@H]2[C@@H]3CCC4C[C@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
The InChIKey is YKSSCHLSKKEPGG-GVWFNHNYSA-N. The full InChI is InChI=1S/C23H39NO/c1-5-18-21(25)14-20-17-8-7-15-13-16(24-6-2)9-11-22(15,3)19(17)10-12-23(18,20)4/h5,15-17,19-21,24-25H,6-14H2,1-4H3/b18-5-/t15?,16-,17-,19+,20+,21-,22+,23-/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol?
(3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 345.57 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,16R,17E)-3-(ethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 134139794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).