[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C54H75NO14 — CID 90147830

About [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 90147830) has the molecular formula C54H75NO14 and a molecular weight of 962.19 g/mol. Its IUPAC name is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 90147830
• Molecular Formula: C54H75NO14
• Molecular Weight: 962.19 g/mol
• Exact Mass: 961.52
• IUPAC Name: [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)NCc8ccccc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1
• InChI: InChI=1S/C54H75NO14/c1-30(2)13-20-41(56)32(4)54(62)44(67-49-31(3)46(43(58)29-64-49)69-50-47(45(59)42(57)28-65-50)68-48(60)34-14-17-36(63-7)18-15-34)26-40-38-19-16-35-25-37(66-51(61)55-27-33-11-9-8-10-12-33)21-23-52(35,5)39(38)22-24-53(40,54)6/h8-12,14-18,30-32,37-40,42-47,49-50,57-59,62H,13,19-29H2,1-7H3,(H,55,61)/t31?,32-,37+,38-,39?,40+,42?,43?,44+,45?,46?,47?,49?,50?,52+,53+,54-/m1/s1
• InChIKey: XBIHBBYHSFFLDH-YOSQBELBSA-N
• XLogP: 6.66
• TPSA: 208.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.19
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 90147830) is [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)NCc8ccccc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.

What is the InChIKey of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is XBIHBBYHSFFLDH-YOSQBELBSA-N. The full InChI is InChI=1S/C54H75NO14/c1-30(2)13-20-41(56)32(4)54(62)44(67-49-31(3)46(43(58)29-64-49)69-50-47(45(59)42(57)28-65-50)68-48(60)34-14-17-36(63-7)18-15-34)26-40-38-19-16-35-25-37(66-51(61)55-27-33-11-9-8-10-12-33)21-23-52(35,5)39(38)22-24-53(40,54)6/h8-12,14-18,30-32,37-40,42-47,49-50,57-59,62H,13,19-29H2,1-7H3,(H,55,61)/t31?,32-,37+,38-,39?,40+,42?,43?,44+,45?,46?,47?,49?,50?,52+,53+,54-/m1/s1.

What are the key properties of [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 962.19 g/mol, XLogP of 6.66, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[(3S,8R,10R,13S,14S,16S,17S)-3-(benzylcarbamoyloxy)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-3-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 90147830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).