[6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate

C49H86O7 — CID 21148945

About [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate

[6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate (PubChem CID 21148945) has the molecular formula C49H86O7 and a molecular weight of 787.22 g/mol. Its IUPAC name is [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate.

Molecular Properties

• Compound Name: [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate
• PubChem CID: 21148945
• Molecular Formula: C49H86O7
• Molecular Weight: 787.22 g/mol
• Exact Mass: 786.64
• IUPAC Name: [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OCC1OC(OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)C(O)C(O)C1O
• InChI: InChI=1S/C49H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h23,33-35,37-42,44-47,51-53H,8-22,24-32H2,1-7H3/t34-,35-,37?,38+,39-,40+,41+,42?,44?,45?,46?,47?,48+,49-/m1/s1
• InChIKey: CSXINXSKAXRKKW-ZKQXWYDXSA-N
• XLogP: 11.10
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.22
LogP ≤ 5	11.10
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 [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate?

The IUPAC name of [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate (CID 21148945) is [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate.

What is the SMILES notation for [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate?

The canonical SMILES for [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1OC(OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)C(O)C(O)C1O.

What is the InChIKey of [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate?

The InChIKey is CSXINXSKAXRKKW-ZKQXWYDXSA-N. The full InChI is InChI=1S/C49H86O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-43(50)54-32-42-44(51)45(52)46(53)47(56-42)55-37-27-29-48(6)36(31-37)23-24-38-40-26-25-39(49(40,7)30-28-41(38)48)34(5)21-22-35(9-2)33(3)4/h23,33-35,37-42,44-47,51-53H,8-22,24-32H2,1-7H3/t34-,35-,37?,38+,39-,40+,41+,42?,44?,45?,46?,47?,48+,49-/m1/s1.

What are the key properties of [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate?

[6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate has a molecular weight of 787.22 g/mol, XLogP of 11.10, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 tetradecanoate is sourced from PubChem (CID 21148945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).