[(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H36N2O4S — CID 86764291

About [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 86764291) has the molecular formula C28H36N2O4S and a molecular weight of 496.67 g/mol. Its IUPAC name is [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 86764291
• Molecular Formula: C28H36N2O4S
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.24
• IUPAC Name: [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C(CCC(=O)Nc1ncc(C)s1)C[C@@H]2OC(C)=O
• InChI: InChI=1S/C28H36N2O4S/c1-16-15-29-27(35-16)30-25(32)10-6-19-14-24(34-17(2)31)28(3)12-11-22-21-9-7-20(33-4)13-18(21)5-8-23(22)26(19)28/h7,9,13,15,19,22-24,26H,5-6,8,10-12,14H2,1-4H3,(H,29,30,32)/t19?,22?,23?,24-,26?,28+/m0/s1
• InChIKey: VBQDOOROKHJSPL-SVDMEPCUSA-N
• XLogP: 5.89
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 86764291) is [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1C(CCC(=O)Nc1ncc(C)s1)C[C@@H]2OC(C)=O.

What is the InChIKey of [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is VBQDOOROKHJSPL-SVDMEPCUSA-N. The full InChI is InChI=1S/C28H36N2O4S/c1-16-15-29-27(35-16)30-25(32)10-6-19-14-24(34-17(2)31)28(3)12-11-22-21-9-7-20(33-4)13-18(21)5-8-23(22)26(19)28/h7,9,13,15,19,22-24,26H,5-6,8,10-12,14H2,1-4H3,(H,29,30,32)/t19?,22?,23?,24-,26?,28+/m0/s1.

What are the key properties of [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 496.67 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,15R,17S)-3-methoxy-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 86764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).