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

C21H27NOS — CID 156597956

IUPAC(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESCc1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C21H27NOS/c1-12-22-19-16-5-4-13-14-6-7-18(23)21(14,3)10-8-15(13)20(16,2)11-9-17(19)24-12/h5,13-15H,4,6-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1
InChIKeyLSXBGXWAEOZRJK-VMRCMBGLSA-N
MW341.52 g/mol
LogP5.20
Rot. Bonds

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

(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (PubChem CID 156597956) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.

Molecular Properties

Compound Name(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
PubChem CID156597956
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
SMILESCc1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C21H27NOS/c1-12-22-19-16-5-4-13-14-6-7-18(23)21(14,3)10-8-15(13)20(16,2)11-9-17(19)24-12/h5,13-15H,4,6-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1
InChIKeyLSXBGXWAEOZRJK-VMRCMBGLSA-N
XLogP5.20
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,2R,13R,14S,18S)-2,18-dimethyl-7-pyridin-2-yl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 156597721
(1S,2R,13R,14S,18S)-2,18-dimethyl-7-(N-methylanilino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one
CID 162470430
(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
(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
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 14151140
(10R,13S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11076511
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The IUPAC name of (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one (CID 156597956) is (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one.
What is the SMILES notation for (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The canonical SMILES for (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is Cc1nc2c(s1)CC[C@@]1(C)C2=CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
The InChIKey is LSXBGXWAEOZRJK-VMRCMBGLSA-N. The full InChI is InChI=1S/C21H27NOS/c1-12-22-19-16-5-4-13-14-6-7-18(23)21(14,3)10-8-15(13)20(16,2)11-9-17(19)24-12/h5,13-15H,4,6-11H2,1-3H3/t13-,14-,15-,20+,21-/m0/s1.
What are the key properties of (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one?
(1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one has a molecular weight of 341.52 g/mol, XLogP of 5.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,18S)-2,7,18-trimethyl-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-one is sourced from PubChem (CID 156597956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).