benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C67H82O11 — CID 54566360

About benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 54566360) has the molecular formula C67H82O11 and a molecular weight of 1063.38 g/mol. Its IUPAC name is benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 54566360
• Molecular Formula: C67H82O11
• Molecular Weight: 1063.38 g/mol
• Exact Mass: 1062.59
• IUPAC Name: benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2C3C(O)CC4CC(OC(=O)COC5OC(COCc6ccccc6)C(OCc6ccccc6)C(OCc6ccccc6)C5OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C67H82O11/c1-46(29-32-59(69)72-40-48-21-11-5-12-22-48)54-30-31-55-61-56(34-36-67(54,55)3)66(2)35-33-53(37-52(66)38-57(61)68)77-60(70)45-76-65-64(75-43-51-27-17-8-18-28-51)63(74-42-50-25-15-7-16-26-50)62(73-41-49-23-13-6-14-24-49)58(78-65)44-71-39-47-19-9-4-10-20-47/h4-28,46,52-58,61-65,68H,29-45H2,1-3H3/t46-,52?,53?,54+,55?,56?,57?,58?,61?,62?,63?,64?,65?,66-,67+/m0/s1
• InChIKey: ZUCHDFOHVRRPJQ-ZQSIUYFWSA-N
• XLogP: 12.40
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.38
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 54566360) is benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2C3C(O)CC4CC(OC(=O)COC5OC(COCc6ccccc6)C(OCc6ccccc6)C(OCc6ccccc6)C5OCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is ZUCHDFOHVRRPJQ-ZQSIUYFWSA-N. The full InChI is InChI=1S/C67H82O11/c1-46(29-32-59(69)72-40-48-21-11-5-12-22-48)54-30-31-55-61-56(34-36-67(54,55)3)66(2)35-33-53(37-52(66)38-57(61)68)77-60(70)45-76-65-64(75-43-51-27-17-8-18-28-51)63(74-42-50-25-15-7-16-26-50)62(73-41-49-23-13-6-14-24-49)58(78-65)44-71-39-47-19-9-4-10-20-47/h4-28,46,52-58,61-65,68H,29-45H2,1-3H3/t46-,52?,53?,54+,55?,56?,57?,58?,61?,62?,63?,64?,65?,66-,67+/m0/s1.

What are the key properties of benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1063.38 g/mol, XLogP of 12.40, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[(10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 54566360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).