[(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

C52H92O7 — CID 42614077

About [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

[(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (PubChem CID 42614077) has the molecular formula C52H92O7 and a molecular weight of 829.30 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
• PubChem CID: 42614077
• Molecular Formula: C52H92O7
• Molecular Weight: 829.30 g/mol
• Exact Mass: 828.68
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCC(CC)CC)C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C52H92O7/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46(53)57-36-45-47(54)48(55)49(56)50(59-45)58-40-31-33-51(5)39(35-40)27-28-41-43-30-29-42(52(43,6)34-32-44(41)51)37(4)25-26-38(8-2)9-3/h27,37-38,40-45,47-50,54-56H,7-26,28-36H2,1-6H3/t37?,40-,41?,42+,43?,44?,45+,47+,48-,49+,50+,51-,52+/m0/s1
• InChIKey: UDIWMXLXMUEAJC-DUGMCRAKSA-N
• XLogP: 12.42
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.30
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (CID 42614077) is [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3C(C)CCC(CC)CC)C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

The InChIKey is UDIWMXLXMUEAJC-DUGMCRAKSA-N. The full InChI is InChI=1S/C52H92O7/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-46(53)57-36-45-47(54)48(55)49(56)50(59-45)58-40-31-33-51(5)39(35-40)27-28-41-43-30-29-42(52(43,6)34-32-44(41)51)37(4)25-26-38(8-2)9-3/h27,37-38,40-45,47-50,54-56H,7-26,28-36H2,1-6H3/t37?,40-,41?,42+,43?,44?,45+,47+,48-,49+,50+,51-,52+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?

[(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate has a molecular weight of 829.30 g/mol, XLogP of 12.42, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(3S,10R,13R,17R)-17-(5-ethylheptan-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]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 42614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).