[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

C42H62O14 — CID 10581141

IUPAC[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C=C(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
InChIKeyQMDQQCXRPALIRV-KPIQITSKSA-N
MW790.94 g/mol
LogP4.68
Rot. Bonds4

About [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate (PubChem CID 10581141) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
PubChem CID10581141
Molecular FormulaC42H62O14
Molecular Weight790.94 g/mol
Exact Mass790.41
IUPAC Name[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C=C(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
InChIKeyQMDQQCXRPALIRV-KPIQITSKSA-N
XLogP4.68
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate (CID 10581141) is [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate is COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)C=C(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C.
What is the InChIKey of [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?
The InChIKey is QMDQQCXRPALIRV-KPIQITSKSA-N. The full InChI is InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate?
[(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate has a molecular weight of 790.94 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,13E,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).