(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

C28H33N3O2S — CID 171392052

IUPAC(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(OC)nc6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H33N3O2S/c1-5-28(32)15-11-20-18-7-8-21-24-22(12-13-26(21,2)19(18)10-14-27(20,28)3)31-25(34-24)30-17-6-9-23(33-4)29-16-17/h1,6,8-9,16,18-20,32H,7,10-15H2,2-4H3,(H,30,31)/t18-,19+,20+,26-,27+,28+/m1/s1
InChIKeyRVWUCWIBPRRSQO-AYSDIWEPSA-N
MW475.66 g/mol
LogP5.84
Rot. Bonds3

About (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

(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 (PubChem CID 171392052) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171392052
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Name(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(OC)nc6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H33N3O2S/c1-5-28(32)15-11-20-18-7-8-21-24-22(12-13-26(21,2)19(18)10-14-27(20,28)3)31-25(34-24)30-17-6-9-23(33-4)29-16-17/h1,6,8-9,16,18-20,32H,7,10-15H2,2-4H3,(H,30,31)/t18-,19+,20+,26-,27+,28+/m1/s1
InChIKeyRVWUCWIBPRRSQO-AYSDIWEPSA-N
XLogP5.84
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
(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
methyl 2-[(6-methoxy-3-pyridinyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 78919754
sodium;(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol;hydride
CID 175537059
2,17,18-trimethyl-6,9-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5,10-dien-17-ol
CID 4249531
(3S,10R,13S,17S)-17-buta-1,3-diynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 134972189
2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80571966

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5sc(Nc6ccc(OC)nc6)nc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is RVWUCWIBPRRSQO-AYSDIWEPSA-N. The full InChI is InChI=1S/C28H33N3O2S/c1-5-28(32)15-11-20-18-7-8-21-24-22(12-13-26(21,2)19(18)10-14-27(20,28)3)31-25(34-24)30-17-6-9-23(33-4)29-16-17/h1,6,8-9,16,18-20,32H,7,10-15H2,2-4H3,(H,30,31)/t18-,19+,20+,26-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.66 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171392052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).