(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

C29H33ClN2O2S — CID 169426022

IUPAC(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(Cl)ccc6OC)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H33ClN2O2S/c1-5-29(33)15-11-20-18-7-8-21-25-22(12-13-27(21,2)19(18)10-14-28(20,29)3)31-26(35-25)32-23-16-17(30)6-9-24(23)34-4/h1,6,8-9,16,18-20,33H,7,10-15H2,2-4H3,(H,31,32)/t18-,19+,20+,27-,28+,29+/m1/s1
InChIKeyOZZSAKURNKYVTL-ANYIRWTBSA-N
MW509.12 g/mol
LogP7.10
Rot. Bonds3

About (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

(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 (PubChem CID 169426022) has the molecular formula C29H33ClN2O2S and a molecular weight of 509.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169426022
Molecular FormulaC29H33ClN2O2S
Molecular Weight509.12 g/mol
Exact Mass508.20
IUPAC Name(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(Cl)ccc6OC)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H33ClN2O2S/c1-5-29(33)15-11-20-18-7-8-21-25-22(12-13-27(21,2)19(18)10-14-28(20,29)3)31-26(35-25)32-23-16-17(30)6-9-24(23)34-4/h1,6,8-9,16,18-20,33H,7,10-15H2,2-4H3,(H,31,32)/t18-,19+,20+,27-,28+,29+/m1/s1
InChIKeyOZZSAKURNKYVTL-ANYIRWTBSA-N
XLogP7.10
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.12
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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)-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
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,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(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
6-N-(5-chloro-2-methoxyphenyl)-4-N-cyclopropyl-2-methylpyrimidine-4,6-diamine
CID 112867563
(8R,9S,10R,13S,14S)-4-chloro-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 22086321
2-N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80763444
2-(5-chloro-2-methoxyanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 22588357
3-N-(5-chloro-2-methoxyphenyl)-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941542
N-(5-chloro-2-methoxyphenyl)-6-methylimidazo[4,5-e][1,3]benzothiazol-2-amine;hydrochloride
CID 87944343

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6cc(Cl)ccc6OC)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is OZZSAKURNKYVTL-ANYIRWTBSA-N. The full InChI is InChI=1S/C29H33ClN2O2S/c1-5-29(33)15-11-20-18-7-8-21-25-22(12-13-27(21,2)19(18)10-14-28(20,29)3)31-26(35-25)32-23-16-17(30)6-9-24(23)34-4/h1,6,8-9,16,18-20,33H,7,10-15H2,2-4H3,(H,31,32)/t18-,19+,20+,27-,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.12 g/mol, XLogP of 7.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169426022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).