(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C26H42N2O — CID 25218182

IUPAC(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCC4=C[C@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H42N2O/c1-6-26(29)14-11-23-21-8-7-19-17-20(28-16-15-27-18(2)3)9-12-24(19,4)22(21)10-13-25(23,26)5/h1,17-18,20-23,27-29H,7-16H2,2-5H3/t20-,21?,22?,23?,24+,25+,26+/m1/s1
InChIKeyNQEGSYYJVQDOSH-HAGXMYRUSA-N
MW398.64 g/mol
LogP4.27
Rot. Bonds5

About (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 25218182) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID25218182
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESC#C[C@]1(O)CCC2C3CCC4=C[C@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H42N2O/c1-6-26(29)14-11-23-21-8-7-19-17-20(28-16-15-27-18(2)3)9-12-24(19,4)22(21)10-13-25(23,26)5/h1,17-18,20-23,27-29H,7-16H2,2-5H3/t20-,21?,22?,23?,24+,25+,26+/m1/s1
InChIKeyNQEGSYYJVQDOSH-HAGXMYRUSA-N
XLogP4.27
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 25218182) is (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C#C[C@]1(O)CCC2C3CCC4=C[C@H](NCCNC(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is NQEGSYYJVQDOSH-HAGXMYRUSA-N. The full InChI is InChI=1S/C26H42N2O/c1-6-26(29)14-11-23-21-8-7-19-17-20(28-16-15-27-18(2)3)9-12-24(19,4)22(21)10-13-25(23,26)5/h1,17-18,20-23,27-29H,7-16H2,2-5H3/t20-,21?,22?,23?,24+,25+,26+/m1/s1.
What are the key properties of (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 398.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10R,13S,17R)-17-ethynyl-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 25218182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).