[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

C33H39NO6S — CID 25071453

IUPAC[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)c3ccc4c(c3)NC(=O)C(C)S4)C[C@@]21C
InChIInChI=1S/C33H39NO6S/c1-6-39-33(19(3)35)14-12-24-23-9-8-21-16-22(36)11-13-31(21,4)28(23)26(17-32(24,33)5)40-30(38)20-7-10-27-25(15-20)34-29(37)18(2)41-27/h7-10,15-16,18,23-24,26,28H,6,11-14,17H2,1-5H3,(H,34,37)/t18?,23-,24-,26-,28-,31+,32-,33-/m0/s1
InChIKeyLMPYCXBJHHFVAJ-QAOUVVMBSA-N
MW577.74 g/mol
LogP5.93
Rot. Bonds5

About [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate

[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 25071453) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID25071453
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)c3ccc4c(c3)NC(=O)C(C)S4)C[C@@]21C
InChIInChI=1S/C33H39NO6S/c1-6-39-33(19(3)35)14-12-24-23-9-8-21-16-22(36)11-13-31(21,4)28(23)26(17-32(24,33)5)40-30(38)20-7-10-27-25(15-20)34-29(37)18(2)41-27/h7-10,15-16,18,23-24,26,28H,6,11-14,17H2,1-5H3,(H,34,37)/t18?,23-,24-,26-,28-,31+,32-,33-/m0/s1
InChIKeyLMPYCXBJHHFVAJ-QAOUVVMBSA-N
XLogP5.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 25071453) is [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is CCO[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](OC(=O)c3ccc4c(c3)NC(=O)C(C)S4)C[C@@]21C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is LMPYCXBJHHFVAJ-QAOUVVMBSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-6-39-33(19(3)35)14-12-24-23-9-8-21-16-22(36)11-13-31(21,4)28(23)26(17-32(24,33)5)40-30(38)20-7-10-27-25(15-20)34-29(37)18(2)41-27/h7-10,15-16,18,23-24,26,28H,6,11-14,17H2,1-5H3,(H,34,37)/t18?,23-,24-,26-,28-,31+,32-,33-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 577.74 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-17-ethoxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 25071453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).