ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate

C47H82O2 — CID 54175115

About ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate

ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate (PubChem CID 54175115) has the molecular formula C47H82O2 and a molecular weight of 679.17 g/mol. Its IUPAC name is ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate.

Molecular Properties

• Compound Name: ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate
• PubChem CID: 54175115
• Molecular Formula: C47H82O2
• Molecular Weight: 679.17 g/mol
• Exact Mass: 678.63
• IUPAC Name: ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate
• SMILES: CCOC(=O)CCCCCCCC=CCCCCCCCCC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C47H82O2/c1-7-49-45(48)27-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-26-39-32-34-46(5)40(36-39)28-29-41-43-31-30-42(38(4)25-23-24-37(2)3)47(43,6)35-33-44(41)46/h8,10,28,37-39,41-44H,7,9,11-27,29-36H2,1-6H3/t38-,39?,41?,42-,43?,44?,46+,47-/m1/s1
• InChIKey: OXTDHEFRWQBSCF-DXSGUHTISA-N
• XLogP: 14.61
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.17
LogP ≤ 5	14.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate?

The IUPAC name of ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate (CID 54175115) is ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate.

What is the SMILES notation for ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate?

The canonical SMILES for ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate is CCOC(=O)CCCCCCCC=CCCCCCCCCC1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

What is the InChIKey of ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate?

The InChIKey is OXTDHEFRWQBSCF-DXSGUHTISA-N. The full InChI is InChI=1S/C47H82O2/c1-7-49-45(48)27-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-26-39-32-34-46(5)40(36-39)28-29-41-43-31-30-42(38(4)25-23-24-37(2)3)47(43,6)35-33-44(41)46/h8,10,28,37-39,41-44H,7,9,11-27,29-36H2,1-6H3/t38-,39?,41?,42-,43?,44?,46+,47-/m1/s1.

What are the key properties of ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate?

ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate has a molecular weight of 679.17 g/mol, XLogP of 14.61, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 18-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enoate is sourced from PubChem (CID 54175115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).