[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate

C44H68O7 — CID 158387210

IUPAC[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate
SMILESC=C(CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OCCCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C44H68O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-50-33(3)21-24-40(48)51-31-39(47)44(49)32(2)28-37-36-23-22-34-29-35(45)25-26-42(34,4)41(36)38(46)30-43(37,44)5/h12-13,25-26,29,32,36-38,41,46,49H,3,6-11,14-24,27-28,30-31H2,1-2,4-5H3/b13-12-/t32-,36+,37+,38+,41-,42+,43+,44+/m1/s1
InChIKeyVVHJQKSZFRWQPF-XPRARGGZSA-N
MW709.02 g/mol
LogP9.31
Rot. Bonds22

About [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate

[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate (PubChem CID 158387210) has the molecular formula C44H68O7 and a molecular weight of 709.02 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate
PubChem CID158387210
Molecular FormulaC44H68O7
Molecular Weight709.02 g/mol
Exact Mass708.50
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate
SMILESC=C(CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OCCCCCCCC/C=C\CCCCCCC
InChIInChI=1S/C44H68O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-50-33(3)21-24-40(48)51-31-39(47)44(49)32(2)28-37-36-23-22-34-29-35(45)25-26-42(34,4)41(36)38(46)30-43(37,44)5/h12-13,25-26,29,32,36-38,41,46,49H,3,6-11,14-24,27-28,30-31H2,1-2,4-5H3/b13-12-/t32-,36+,37+,38+,41-,42+,43+,44+/m1/s1
InChIKeyVVHJQKSZFRWQPF-XPRARGGZSA-N
XLogP9.31
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.02
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate?
The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate (CID 158387210) is [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate.
What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate?
The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate is C=C(CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)OCCCCCCCC/C=C\CCCCCCC.
What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate?
The InChIKey is VVHJQKSZFRWQPF-XPRARGGZSA-N. The full InChI is InChI=1S/C44H68O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-50-33(3)21-24-40(48)51-31-39(47)44(49)32(2)28-37-36-23-22-34-29-35(45)25-26-42(34,4)41(36)38(46)30-43(37,44)5/h12-13,25-26,29,32,36-38,41,46,49H,3,6-11,14-24,27-28,30-31H2,1-2,4-5H3/b13-12-/t32-,36+,37+,38+,41-,42+,43+,44+/m1/s1.
What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate?
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate has a molecular weight of 709.02 g/mol, XLogP of 9.31, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate is sourced from PubChem (CID 158387210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).