(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate

C37H58O4 — CID 10370715

IUPAC(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)Oc1cc2c(cc1O)C1CCC3C(O)CCC3C1CC2
InChIInChI=1S/C37H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(40)41-36-26-28-20-21-29-30-24-25-34(38)32(30)23-22-31(29)33(28)27-35(36)39/h9-10,26-27,29-32,34,38-39H,2-8,11-25H2,1H3/b10-9-
InChIKeyWSFFXIFRNMNOGX-KTKRTIGZSA-N
MW566.87 g/mol
LogP9.94
Rot. Bonds18

About (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate

(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate (PubChem CID 10370715) has the molecular formula C37H58O4 and a molecular weight of 566.87 g/mol. Its IUPAC name is (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate.

Molecular Properties

Compound Name(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate
PubChem CID10370715
Molecular FormulaC37H58O4
Molecular Weight566.87 g/mol
Exact Mass566.43
IUPAC Name(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)Oc1cc2c(cc1O)C1CCC3C(O)CCC3C1CC2
InChIInChI=1S/C37H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(40)41-36-26-28-20-21-29-30-24-25-34(38)32(30)23-22-31(29)33(28)27-35(36)39/h9-10,26-27,29-32,34,38-39H,2-8,11-25H2,1H3/b10-9-
InChIKeyWSFFXIFRNMNOGX-KTKRTIGZSA-N
XLogP9.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate with MolForge

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Related Compounds

[(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate
CID 91104691
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl] octadec-9-enoate
CID 90884608
ethane;(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-octadec-9-enoate
CID 143766004
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(3-oxo-1,2-dihydroinden-5-yl) (Z)-octadec-9-enoate
CID 69424372
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317

Frequently Asked Questions

What is the IUPAC name of (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate?
The IUPAC name of (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate (CID 10370715) is (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate.
What is the SMILES notation for (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate?
The canonical SMILES for (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)Oc1cc2c(cc1O)C1CCC3C(O)CCC3C1CC2.
What is the InChIKey of (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate?
The InChIKey is WSFFXIFRNMNOGX-KTKRTIGZSA-N. The full InChI is InChI=1S/C37H58O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(40)41-36-26-28-20-21-29-30-24-25-34(38)32(30)23-22-31(29)33(28)27-35(36)39/h9-10,26-27,29-32,34,38-39H,2-8,11-25H2,1H3/b10-9-.
What are the key properties of (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate?
(2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate has a molecular weight of 566.87 g/mol, XLogP of 9.94, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,17-dihydroxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl) (Z)-icos-11-enoate is sourced from PubChem (CID 10370715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).