[(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate

C50H80O2 — CID 90996297

About [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate

[(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate (PubChem CID 90996297) has the molecular formula C50H80O2 and a molecular weight of 713.19 g/mol. Its IUPAC name is [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate
• PubChem CID: 90996297
• Molecular Formula: C50H80O2
• Molecular Weight: 713.19 g/mol
• Exact Mass: 712.62
• IUPAC Name: [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]1(C)CC3
• InChI: InChI=1S/C50H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-46(51)52-45-35-36-48(7)42-34-38-49(8)41(40(4)29-27-28-39(2)3)33-37-50(49,9)43(42)31-32-44(48)47(45,5)6/h14-15,17-18,20-21,23-24,28,40-41,44-45H,10-13,16,19,22,25-27,29-38H2,1-9H3/t40-,41-,44?,45?,48-,49+,50+/m1/s1
• InChIKey: QSKNWTLFSLDVKJ-RULRUXQDSA-N
• XLogP: 15.18
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.19
LogP ≤ 5	15.18
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 [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate?

The IUPAC name of [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate (CID 90996297) is [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC[C@]2(C)C3=C(CCC2C1(C)C)[C@]1(C)CC[C@H]([C@H](C)CCC=C(C)C)[C@]1(C)CC3.

What is the InChIKey of [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate?

The InChIKey is QSKNWTLFSLDVKJ-RULRUXQDSA-N. The full InChI is InChI=1S/C50H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-46(51)52-45-35-36-48(7)42-34-38-49(8)41(40(4)29-27-28-39(2)3)33-37-50(49,9)43(42)31-32-44(48)47(45,5)6/h14-15,17-18,20-21,23-24,28,40-41,44-45H,10-13,16,19,22,25-27,29-38H2,1-9H3/t40-,41-,44?,45?,48-,49+,50+/m1/s1.

What are the key properties of [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate?

[(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate has a molecular weight of 713.19 g/mol, XLogP of 15.18, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,13S,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 90996297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).