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

C29H39ClO9 — CID 22813699

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

[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate (PubChem CID 22813699) has the molecular formula C29H39ClO9 and a molecular weight of 567.08 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate
• PubChem CID: 22813699
• Molecular Formula: C29H39ClO9
• Molecular Weight: 567.08 g/mol
• Exact Mass: 566.23
• IUPAC Name: [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate
• SMILES: COC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)[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/C29H39ClO9/c1-16(2)14-37-25(35)38-15-23(33)29(39-24(34)36-6)17(3)11-21-20-8-7-18-12-19(31)9-10-26(18,4)28(20,30)22(32)13-27(21,29)5/h9-10,12,16-17,20-22,32H,7-8,11,13-15H2,1-6H3/t17-,20+,21+,22?,26+,27+,28+,29+/m1/s1
• InChIKey: REHLWSOCYJPATF-DBXJORRDSA-N
• XLogP: 4.77
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.08
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate (CID 22813699) is [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate.

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

The canonical SMILES for [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate is COC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)[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 [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate?

The InChIKey is REHLWSOCYJPATF-DBXJORRDSA-N. The full InChI is InChI=1S/C29H39ClO9/c1-16(2)14-37-25(35)38-15-23(33)29(39-24(34)36-6)17(3)11-21-20-8-7-18-12-19(31)9-10-26(18,4)28(20,30)22(32)13-27(21,29)5/h9-10,12,16-17,20-22,32H,7-8,11,13-15H2,1-6H3/t17-,20+,21+,22?,26+,27+,28+,29+/m1/s1.

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

[2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate has a molecular weight of 567.08 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,13S,14S,16R,17R)-9-chloro-11-hydroxy-17-methoxycarbonyloxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylpropyl carbonate is sourced from PubChem (CID 22813699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).