[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate

C30H41ClO9 — CID 22813729

About [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate

[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate (PubChem CID 22813729) has the molecular formula C30H41ClO9 and a molecular weight of 581.10 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate.

Molecular Properties

• Compound Name: [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
• PubChem CID: 22813729
• Molecular Formula: C30H41ClO9
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.24
• IUPAC Name: [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate
• SMILES: CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
• InChI: InChI=1S/C30H41ClO9/c1-6-7-8-13-38-26(36)40-30(24(34)17-39-25(35)37-5)18(2)14-22-21-10-9-19-15-20(32)11-12-27(19,3)29(21,31)23(33)16-28(22,30)4/h11-12,15,18,21-23,33H,6-10,13-14,16-17H2,1-5H3/t18-,21+,22+,23?,27+,28+,29+,30+/m1/s1
• InChIKey: RFYCIORVLPEZBV-JJCOMAJFSA-N
• XLogP: 5.31
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate?

The IUPAC name of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate (CID 22813729) is [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate.

What is the SMILES notation for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate?

The canonical SMILES for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate is CCCCCOC(=O)O[C@]1(C(=O)COC(=O)OC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.

What is the InChIKey of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate?

The InChIKey is RFYCIORVLPEZBV-JJCOMAJFSA-N. The full InChI is InChI=1S/C30H41ClO9/c1-6-7-8-13-38-26(36)40-30(24(34)17-39-25(35)37-5)18(2)14-22-21-10-9-19-15-20(32)11-12-27(19,3)29(21,31)23(33)16-28(22,30)4/h11-12,15,18,21-23,33H,6-10,13-14,16-17H2,1-5H3/t18-,21+,22+,23?,27+,28+,29+,30+/m1/s1.

What are the key properties of [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate?

[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate has a molecular weight of 581.10 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-(2-methoxycarbonyloxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentyl carbonate is sourced from PubChem (CID 22813729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).