(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

C30H36N2OS — CID 169426049

IUPAC(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(C)cc(C)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H36N2OS/c1-6-30(33)14-10-23-21-7-8-24-26-25(11-12-28(24,4)22(21)9-13-29(23,30)5)32-27(34-26)31-20-16-18(2)15-19(3)17-20/h1,8,15-17,21-23,33H,7,9-14H2,2-5H3,(H,31,32)/t21-,22+,23+,28-,29+,30+/m1/s1
InChIKeyITTPGDNRALEPAA-MMIUZUGHSA-N
MW472.70 g/mol
LogP7.05
Rot. Bonds2

About (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol

(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (PubChem CID 169426049) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
PubChem CID169426049
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(C)cc(C)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C30H36N2OS/c1-6-30(33)14-10-23-21-7-8-24-26-25(11-12-28(24,4)22(21)9-13-29(23,30)5)32-27(34-26)31-20-16-18(2)15-19(3)17-20/h1,8,15-17,21-23,33H,7,9-14H2,2-5H3,(H,31,32)/t21-,22+,23+,28-,29+,30+/m1/s1
InChIKeyITTPGDNRALEPAA-MMIUZUGHSA-N
XLogP7.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,13R,14S,17R,18S)-17-ethynyl-7-[(6-methoxy-3-pyridinyl)amino]-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 171392052
(1S,2R,13R,14S,17R,18S)-7-(5-chloro-2-methoxyanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
CID 169426022
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
CID 164889635
(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-(6-methylheptan-2-yl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162470469
2-[(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
CID 7056490
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154701847
(1S,2R,13R,14S,18S)-7-(3-hydroxyanilino)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 162470463
(3S,8S,9R,10R,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868891
(3Z)-3-(dimethylhydrazinylidene)-17-ethynyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 5385942
(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
(8R,9S,10R,13S,14S,17R)-4-chloro-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15485743

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (CID 169426049) is (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(C)cc(C)c6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The InChIKey is ITTPGDNRALEPAA-MMIUZUGHSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-6-30(33)14-10-23-21-7-8-24-26-25(11-12-28(24,4)22(21)9-13-29(23,30)5)32-27(34-26)31-20-16-18(2)15-19(3)17-20/h1,8,15-17,21-23,33H,7,9-14H2,2-5H3,(H,31,32)/t21-,22+,23+,28-,29+,30+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
(1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol has a molecular weight of 472.70 g/mol, XLogP of 7.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17R,18S)-7-(3,5-dimethylanilino)-17-ethynyl-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is sourced from PubChem (CID 169426049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).