(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C61H68N2O10S4 — CID 160891651

IUPAC(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C33H35NO6S2.C28H33NO4S2/c1-31-13-11-20(35)16-19(31)9-10-21-22-12-14-33(32(22,2)17-24(36)28(21)31,40-29(38)25-7-5-15-39-25)27(37)18-41-30-34-23-6-3-4-8-26(23)42-30;1-26-11-9-17(30)13-16(26)7-8-18-19-10-12-28(33,27(19,2)14-21(31)24(18)26)23(32)15-34-25-29-20-5-3-4-6-22(20)35-25/h3-8,15-16,21-22,24,28,36H,9-14,17-18H2,1-2H3;3-6,13,18-19,21,24,31,33H,7-12,14-15H2,1-2H3/t21?,22?,24?,28?,31?,32?,33-;18?,19?,21?,24?,26?,27?,28-/m00/s1
InChIKeySOIQSGRAUYWXRJ-DZJGFAFMSA-N
MW1117.49 g/mol
LogP11.84
Rot. Bonds10

About (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 160891651) has the molecular formula C61H68N2O10S4 and a molecular weight of 1117.49 g/mol. Its IUPAC name is (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

Compound Name(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
PubChem CID160891651
Molecular FormulaC61H68N2O10S4
Molecular Weight1117.49 g/mol
Exact Mass1116.38
IUPAC Name(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C33H35NO6S2.C28H33NO4S2/c1-31-13-11-20(35)16-19(31)9-10-21-22-12-14-33(32(22,2)17-24(36)28(21)31,40-29(38)25-7-5-15-39-25)27(37)18-41-30-34-23-6-3-4-8-26(23)42-30;1-26-11-9-17(30)13-16(26)7-8-18-19-10-12-28(33,27(19,2)14-21(31)24(18)26)23(32)15-34-25-29-20-5-3-4-6-22(20)35-25/h3-8,15-16,21-22,24,28,36H,9-14,17-18H2,1-2H3;3-6,13,18-19,21,24,31,33H,7-12,14-15H2,1-2H3/t21?,22?,24?,28?,31?,32?,33-;18?,19?,21?,24?,26?,27?,28-/m00/s1
InChIKeySOIQSGRAUYWXRJ-DZJGFAFMSA-N
XLogP11.84
TPSA194.19 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.49
LogP ≤ 511.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The IUPAC name of (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 160891651) is (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.
What is the SMILES notation for (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The canonical SMILES for (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
The InChIKey is SOIQSGRAUYWXRJ-DZJGFAFMSA-N. The full InChI is InChI=1S/C33H35NO6S2.C28H33NO4S2/c1-31-13-11-20(35)16-19(31)9-10-21-22-12-14-33(32(22,2)17-24(36)28(21)31,40-29(38)25-7-5-15-39-25)27(37)18-41-30-34-23-6-3-4-8-26(23)42-30;1-26-11-9-17(30)13-16(26)7-8-18-19-10-12-28(33,27(19,2)14-21(31)24(18)26)23(32)15-34-25-29-20-5-3-4-6-22(20)35-25/h3-8,15-16,21-22,24,28,36H,9-14,17-18H2,1-2H3;3-6,13,18-19,21,24,31,33H,7-12,14-15H2,1-2H3/t21?,22?,24?,28?,31?,32?,33-;18?,19?,21?,24?,26?,27?,28-/m00/s1.
What are the key properties of (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?
(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 1117.49 g/mol, XLogP of 11.84, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;[(11S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 160891651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).