[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate

C39H60O8 — CID 44577631

IUPAC[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate
SMILESC=C(C)[C@H](OC(=O)CC)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)CC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)CC
InChIInChI=1S/C39H60O8/c1-12-29(41)44-25(32(23(4)5)46-31(43)14-3)21-24(6)38-20-19-37(11)36(10)18-15-27-34(7,8)28(40)16-17-35(27,9)33(36)26(45-30(42)13-2)22-39(37,38)47-38/h24-27,32-33H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,27+,32+,33+,35+,36+,37-,38-,39-/m1/s1
InChIKeyLRSFNIHPMRREOQ-KLTJGCDGSA-N
MW656.90 g/mol
LogP7.69
Rot. Bonds11

About [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate

[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate (PubChem CID 44577631) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate.

Molecular Properties

Compound Name[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate
PubChem CID44577631
Molecular FormulaC39H60O8
Molecular Weight656.90 g/mol
Exact Mass656.43
IUPAC Name[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate
SMILESC=C(C)[C@H](OC(=O)CC)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)CC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)CC
InChIInChI=1S/C39H60O8/c1-12-29(41)44-25(32(23(4)5)46-31(43)14-3)21-24(6)38-20-19-37(11)36(10)18-15-27-34(7,8)28(40)16-17-35(27,9)33(36)26(45-30(42)13-2)22-39(37,38)47-38/h24-27,32-33H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,27+,32+,33+,35+,36+,37-,38-,39-/m1/s1
InChIKeyLRSFNIHPMRREOQ-KLTJGCDGSA-N
XLogP7.69
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate?
The IUPAC name of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate (CID 44577631) is [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate.
What is the SMILES notation for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate?
The canonical SMILES for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate is C=C(C)[C@H](OC(=O)CC)[C@H](C[C@@H](C)[C@]12CC[C@@]3(C)[C@@]1(C[C@H](OC(=O)CC)[C@H]1[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]13C)O2)OC(=O)CC.
What is the InChIKey of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate?
The InChIKey is LRSFNIHPMRREOQ-KLTJGCDGSA-N. The full InChI is InChI=1S/C39H60O8/c1-12-29(41)44-25(32(23(4)5)46-31(43)14-3)21-24(6)38-20-19-37(11)36(10)18-15-27-34(7,8)28(40)16-17-35(27,9)33(36)26(45-30(42)13-2)22-39(37,38)47-38/h24-27,32-33H,4,12-22H2,1-3,5-11H3/t24-,25+,26+,27+,32+,33+,35+,36+,37-,38-,39-/m1/s1.
What are the key properties of [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate?
[(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate has a molecular weight of 656.90 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,7R,9S,10S,11S,16R)-1,2,11,15,15-pentamethyl-5-[(2R,4S,5S)-6-methyl-4,5-di(propanoyloxy)hept-6-en-2-yl]-14-oxo-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadecan-9-yl] propanoate is sourced from PubChem (CID 44577631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).