methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate

C29H36F2O7S — CID 123560088

About methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate

methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate (PubChem CID 123560088) has the molecular formula C29H36F2O7S and a molecular weight of 566.66 g/mol. Its IUPAC name is methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate
• PubChem CID: 123560088
• Molecular Formula: C29H36F2O7S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate
• SMILES: CCC(=O)O[C@]1(C(=O)SCC=CC(=O)OC)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C29H36F2O7S/c1-6-23(34)38-29(25(36)39-11-7-8-24(35)37-5)16(2)12-18-19-14-21(30)20-13-17(32)9-10-26(20,3)28(19,31)22(33)15-27(18,29)4/h7-10,13,16,18-19,21-22,33H,6,11-12,14-15H2,1-5H3/t16-,18?,19?,21+,22+,26+,27+,28+,29+/m1/s1
• InChIKey: LSXZIJHLLZPZJR-BQAJZKKPSA-N
• XLogP: 4.23
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate?

The IUPAC name of methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate (CID 123560088) is methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate.

What is the SMILES notation for methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate?

The canonical SMILES for methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate is CCC(=O)O[C@]1(C(=O)SCC=CC(=O)OC)[C@H](C)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate?

The InChIKey is LSXZIJHLLZPZJR-BQAJZKKPSA-N. The full InChI is InChI=1S/C29H36F2O7S/c1-6-23(34)38-29(25(36)39-11-7-8-24(35)37-5)16(2)12-18-19-14-21(30)20-13-17(32)9-10-26(20,3)28(19,31)22(33)15-27(18,29)4/h7-10,13,16,18-19,21-22,33H,6,11-12,14-15H2,1-5H3/t16-,18?,19?,21+,22+,26+,27+,28+,29+/m1/s1.

What are the key properties of methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate?

methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate has a molecular weight of 566.66 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylbut-2-enoate is sourced from PubChem (CID 123560088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).