[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate

C49H80O2 — CID 162921830

IUPAC[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C3=C(CCC2C1C)C1(C)CCC(C(C)CCC(CC)=C(C)C)C1(C)CC3
InChIInChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3
InChIKeyUQLDWHRNVZMGNR-UHFFFAOYSA-N
MW701.18 g/mol
LogP15.01
Rot. Bonds19

About [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate

[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate (PubChem CID 162921830) has the molecular formula C49H80O2 and a molecular weight of 701.18 g/mol. Its IUPAC name is [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
PubChem CID162921830
Molecular FormulaC49H80O2
Molecular Weight701.18 g/mol
Exact Mass700.62
IUPAC Name[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C3=C(CCC2C1C)C1(C)CCC(C(C)CCC(CC)=C(C)C)C1(C)CC3
InChIInChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3
InChIKeyUQLDWHRNVZMGNR-UHFFFAOYSA-N
XLogP15.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.18
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate with MolForge

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Related Compounds

[(10S,13R,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] (E)-octadec-9-enoate
CID 69167381
[(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
[7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
CID 162970226
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
[17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-11-enoate
CID 162908150
[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162897624
[(5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-(2-hydroxyethoxy)hexadecanoate
CID 58875459
[(3S,5R,10S,13R,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] 5-(dithiolan-3-yl)pentanoate
CID 142592241
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341

Frequently Asked Questions

What is the IUPAC name of [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate?
The IUPAC name of [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate (CID 162921830) is [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate.
What is the SMILES notation for [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate?
The canonical SMILES for [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C3=C(CCC2C1C)C1(C)CCC(C(C)CCC(CC)=C(C)C)C1(C)CC3.
What is the InChIKey of [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate?
The InChIKey is UQLDWHRNVZMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3.
What are the key properties of [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate?
[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate has a molecular weight of 701.18 g/mol, XLogP of 15.01, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate is sourced from PubChem (CID 162921830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).