[(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C63H80O7 — CID 135033955

About [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 135033955) has the molecular formula C63H80O7 and a molecular weight of 949.33 g/mol. Its IUPAC name is [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 135033955
• Molecular Formula: C63H80O7
• Molecular Weight: 949.33 g/mol
• Exact Mass: 948.59
• IUPAC Name: [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• SMILES: CC[C@H](/C=C/[C@@H](C)C1CCC2C3CC=C4C[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)C(OCc6ccccc6)C5OC(=O)c5ccccc5)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C63H80O7/c1-7-48(43(2)3)29-28-44(4)53-32-33-54-52-31-30-50-38-51(34-36-62(50,5)55(52)35-37-63(53,54)6)68-61-59(70-60(64)49-26-18-11-19-27-49)58(67-41-47-24-16-10-17-25-47)57(66-40-46-22-14-9-15-23-46)56(69-61)42-65-39-45-20-12-8-13-21-45/h8-30,43-44,48,51-59,61H,7,31-42H2,1-6H3/b29-28+/t44-,48-,51+,52?,53?,54?,55?,56?,57-,58?,59?,61-,62+,63-/m1/s1
• InChIKey: HAQXELVBISBVCH-IKVMXNFWSA-N
• XLogP: 14.16
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.33
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 135033955) is [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC[C@H](/C=C/[C@@H](C)C1CCC2C3CC=C4C[C@@H](O[C@@H]5OC(COCc6ccccc6)[C@@H](OCc6ccccc6)C(OCc6ccccc6)C5OC(=O)c5ccccc5)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The InChIKey is HAQXELVBISBVCH-IKVMXNFWSA-N. The full InChI is InChI=1S/C63H80O7/c1-7-48(43(2)3)29-28-44(4)53-32-33-54-52-31-30-50-38-51(34-36-62(50,5)55(52)35-37-63(53,54)6)68-61-59(70-60(64)49-26-18-11-19-27-49)58(67-41-47-24-16-10-17-25-47)57(66-40-46-22-14-9-15-23-46)56(69-61)42-65-39-45-20-12-8-13-21-45/h8-30,43-44,48,51-59,61H,7,31-42H2,1-6H3/b29-28+/t44-,48-,51+,52?,53?,54?,55?,56?,57-,58?,59?,61-,62+,63-/m1/s1.

What are the key properties of [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

[(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 949.33 g/mol, XLogP of 14.16, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 135033955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).