(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

C67H126O2 — CID 88931947

IUPAC(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCCCC/C=C\CCCCCCCCCCCCCCCC(CCCC(CCC)OC)OCCCCCCCC[C@H]1CC[C@@]2(C)C(CCC3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C67H126O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-43-61(45-38-44-60(68-9)39-11-2)69-54-36-33-30-29-31-34-42-58-48-51-65(6)59(55-58)46-47-62-63(65)49-53-67(8)64(62)50-52-66(67,7)57(5)41-37-40-56(3)4/h15-16,56-64H,10-14,17-55H2,1-9H3/b16-15-/t57-,58+,59?,60?,61?,62?,63+,64+,65+,66-,67+/m1/s1
InChIKeyQRPOYTUNURFOBX-LPRDPGOOSA-N
MW963.74 g/mol
LogP22.20
Rot. Bonds42

About (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene

(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 88931947) has the molecular formula C67H126O2 and a molecular weight of 963.74 g/mol. Its IUPAC name is (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID88931947
Molecular FormulaC67H126O2
Molecular Weight963.74 g/mol
Exact Mass962.98
IUPAC Name(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCCCC/C=C\CCCCCCCCCCCCCCCC(CCCC(CCC)OC)OCCCCCCCC[C@H]1CC[C@@]2(C)C(CCC3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C67H126O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-43-61(45-38-44-60(68-9)39-11-2)69-54-36-33-30-29-31-34-42-58-48-51-65(6)59(55-58)46-47-62-63(65)49-53-67(8)64(62)50-52-66(67,7)57(5)41-37-40-56(3)4/h15-16,56-64H,10-14,17-55H2,1-9H3/b16-15-/t57-,58+,59?,60?,61?,62?,63+,64+,65+,66-,67+/m1/s1
InChIKeyQRPOYTUNURFOBX-LPRDPGOOSA-N
XLogP22.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.74
LogP ≤ 522.20
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 (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene (CID 88931947) is (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is CCCCC/C=C\CCCCCCCCCCCCCCCC(CCCC(CCC)OC)OCCCCCCCC[C@H]1CC[C@@]2(C)C(CCC3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)[C@H](C)CCCC(C)C)C1.
What is the InChIKey of (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is QRPOYTUNURFOBX-LPRDPGOOSA-N. The full InChI is InChI=1S/C67H126O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-43-61(45-38-44-60(68-9)39-11-2)69-54-36-33-30-29-31-34-42-58-48-51-65(6)59(55-58)46-47-62-63(65)49-53-67(8)64(62)50-52-66(67,7)57(5)41-37-40-56(3)4/h15-16,56-64H,10-14,17-55H2,1-9H3/b16-15-/t57-,58+,59?,60?,61?,62?,63+,64+,65+,66-,67+/m1/s1.
What are the key properties of (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene?
(3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 963.74 g/mol, XLogP of 22.20, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10S,13S,14S,17R)-3-[8-[(Z)-4-methoxytriacont-24-en-8-yl]oxyoctyl]-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 88931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).