(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid

C42H68O4 — CID 140513695

IUPAC(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid
SMILESC=C(C)OC1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC(/C=C/CCCCCCC)=C(C)C)C(=O)O
InChIInChI=1S/C42H68O4/c1-11-12-13-14-15-16-17-18-31(27(2)3)19-20-32(39(44)45)37-34-25-35(43)38-40(8)23-21-29(6)30(7)33(40)22-24-41(38,9)42(34,10)26-36(37)46-28(4)5/h17-18,29-30,33-36,38,43H,4,11-16,19-26H2,1-3,5-10H3,(H,44,45)/b18-17+,37-32+/t29-,30+,33+,34+,35-,36?,38+,40+,41+,42+/m1/s1
InChIKeyQHEVOLDQJTYFBP-SESRYGOESA-N
MW637.00 g/mol
LogP11.22
Rot. Bonds13

About (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid

(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid (PubChem CID 140513695) has the molecular formula C42H68O4 and a molecular weight of 637.00 g/mol. Its IUPAC name is (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid.

Molecular Properties

Compound Name(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid
PubChem CID140513695
Molecular FormulaC42H68O4
Molecular Weight637.00 g/mol
Exact Mass636.51
IUPAC Name(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid
SMILESC=C(C)OC1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC(/C=C/CCCCCCC)=C(C)C)C(=O)O
InChIInChI=1S/C42H68O4/c1-11-12-13-14-15-16-17-18-31(27(2)3)19-20-32(39(44)45)37-34-25-35(43)38-40(8)23-21-29(6)30(7)33(40)22-24-41(38,9)42(34,10)26-36(37)46-28(4)5/h17-18,29-30,33-36,38,43H,4,11-16,19-26H2,1-3,5-10H3,(H,44,45)/b18-17+,37-32+/t29-,30+,33+,34+,35-,36?,38+,40+,41+,42+/m1/s1
InChIKeyQHEVOLDQJTYFBP-SESRYGOESA-N
XLogP11.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.00
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid?
The IUPAC name of (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid (CID 140513695) is (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid.
What is the SMILES notation for (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid?
The canonical SMILES for (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid is C=C(C)OC1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@H]4CC[C@@]32C)/C1=C(/CCC(/C=C/CCCCCCC)=C(C)C)C(=O)O.
What is the InChIKey of (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid?
The InChIKey is QHEVOLDQJTYFBP-SESRYGOESA-N. The full InChI is InChI=1S/C42H68O4/c1-11-12-13-14-15-16-17-18-31(27(2)3)19-20-32(39(44)45)37-34-25-35(43)38-40(8)23-21-29(6)30(7)33(40)22-24-41(38,9)42(34,10)26-36(37)46-28(4)5/h17-18,29-30,33-36,38,43H,4,11-16,19-26H2,1-3,5-10H3,(H,44,45)/b18-17+,37-32+/t29-,30+,33+,34+,35-,36?,38+,40+,41+,42+/m1/s1.
What are the key properties of (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid?
(E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid has a molecular weight of 637.00 g/mol, XLogP of 11.22, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S)-11-hydroxy-3,4,8,10,14-pentamethyl-16-prop-1-en-2-yloxy-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-5-propan-2-ylidenetetradec-6-enoic acid is sourced from PubChem (CID 140513695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).