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

C27H33NOS — CID 162470501

IUPAC(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESCc1cccc(-c2nc3c(s2)C2=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]2(C)CC3)c1
InChIInChI=1S/C27H33NOS/c1-16-5-4-6-17(15-16)25-28-22-12-14-26(2)20-11-13-27(3)19(9-10-23(27)29)18(20)7-8-21(26)24(22)30-25/h4-6,8,15,18-20,23,29H,7,9-14H2,1-3H3/t18-,19-,20-,23-,26+,27-/m0/s1
InChIKeyJTFWBZKDTCLSEN-JWKNHYDCSA-N
MW419.63 g/mol
LogP6.66
Rot. Bonds1

About (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (PubChem CID 162470501) has the molecular formula C27H33NOS and a molecular weight of 419.63 g/mol. Its IUPAC name is (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
PubChem CID162470501
Molecular FormulaC27H33NOS
Molecular Weight419.63 g/mol
Exact Mass419.23
IUPAC Name(1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol
SMILESCc1cccc(-c2nc3c(s2)C2=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]2(C)CC3)c1
InChIInChI=1S/C27H33NOS/c1-16-5-4-6-17(15-16)25-28-22-12-14-26(2)20-11-13-27(3)19(9-10-23(27)29)18(20)7-8-21(26)24(22)30-25/h4-6,8,15,18-20,23,29H,7,9-14H2,1-3H3/t18-,19-,20-,23-,26+,27-/m0/s1
InChIKeyJTFWBZKDTCLSEN-JWKNHYDCSA-N
XLogP6.66
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-7-(3-fluorophenyl)-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
CID 155927960
N-[(1S,2R,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-7-yl]acetamide
CID 156597490
N-[(Z)-[(1S,2R,13R,14S,18S)-2,18-dimethyl-7-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]pyridine-4-carboxamide
CID 162624252
(8R,9S,10R,13S,14S,17S)-3-(5-methoxythiophen-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 99573540
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
(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
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(8R,9S,10R,13S,14S)-4,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 90885986
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(8R,9S,13S,14S,17S)-3-ethenoxy-13-methyl-2-(3-methylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 91374443
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol (CID 162470501) is (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol is Cc1cccc(-c2nc3c(s2)C2=CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]2(C)CC3)c1.
What is the InChIKey of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ol?
The InChIKey is JTFWBZKDTCLSEN-JWKNHYDCSA-N. The full InChI is InChI=1S/C27H33NOS/c1-16-5-4-6-17(15-16)25-28-22-12-14-26(2)20-11-13-27(3)19(9-10-23(27)29)18(20)7-8-21(26)24(22)30-25/h4-6,8,15,18-20,23,29H,7,9-14H2,1-3H3/t18-,19-,20-,23-,26+,27-/m0/s1.
What are the key properties of (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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 419.63 g/mol, XLogP of 6.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17S,18S)-2,18-dimethyl-7-(3-methylphenyl)-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 162470501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).