[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate

C29H42O7 — CID 139378505

About [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate (PubChem CID 139378505) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate.

Molecular Properties

• Compound Name: [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate
• PubChem CID: 139378505
• Molecular Formula: C29H42O7
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.29
• IUPAC Name: [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate
• SMILES: COCCC(C)(C)OC(=O)OCC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C29H42O7/c1-17-13-21-20-8-7-18-14-19(30)9-10-28(18,4)25(20)22(31)15-29(21,5)24(17)23(32)16-35-26(33)36-27(2,3)11-12-34-6/h9-10,14,17,20-22,24-25,31H,7-8,11-13,15-16H2,1-6H3/t17-,20?,21?,22?,24?,25?,28?,29?/m1/s1
• InChIKey: AOYMQEWLQWHQQA-NGNWLQLTSA-N
• XLogP: 4.66
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate?

The IUPAC name of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate (CID 139378505) is [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate.

What is the SMILES notation for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate?

The canonical SMILES for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate is COCCC(C)(C)OC(=O)OCC(=O)C1[C@H](C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C.

What is the InChIKey of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate?

The InChIKey is AOYMQEWLQWHQQA-NGNWLQLTSA-N. The full InChI is InChI=1S/C29H42O7/c1-17-13-21-20-8-7-18-14-19(30)9-10-28(18,4)25(20)22(31)15-29(21,5)24(17)23(32)16-35-26(33)36-27(2,3)11-12-34-6/h9-10,14,17,20-22,24-25,31H,7-8,11-13,15-16H2,1-6H3/t17-,20?,21?,22?,24?,25?,28?,29?/m1/s1.

What are the key properties of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate?

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate has a molecular weight of 502.65 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (4-methoxy-2-methylbutan-2-yl) carbonate is sourced from PubChem (CID 139378505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).