methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate

C28H40O10 — CID 6708587

IUPACmethyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC1[C@]2(C)C(C[C@@H](O)[C@]13C)C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC(C)=O
InChIInChI=1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15?,16?,17-,18-,19+,20+,21?,25+,26-,27+,28?/m1/s1
InChIKeyHJESSLHNQMBHEX-LSIGHCQTSA-N
MW536.62 g/mol
LogP2.33
Rot. Bonds3

About methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate

methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate (PubChem CID 6708587) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
PubChem CID6708587
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Namemethyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC1[C@]2(C)C(C[C@@H](O)[C@]13C)C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC(C)=O
InChIInChI=1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15?,16?,17-,18-,19+,20+,21?,25+,26-,27+,28?/m1/s1
InChIKeyHJESSLHNQMBHEX-LSIGHCQTSA-N
XLogP2.33
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate?
The IUPAC name of methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate (CID 6708587) is methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate.
What is the SMILES notation for methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate?
The canonical SMILES for methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate is COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC1[C@]2(C)C(C[C@@H](O)[C@]13C)C(C)(C)[C@H](OC(C)=O)C[C@@H]2OC(C)=O.
What is the InChIKey of methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate?
The InChIKey is HJESSLHNQMBHEX-LSIGHCQTSA-N. The full InChI is InChI=1S/C28H40O10/c1-13(29)35-18-12-19(36-14(2)30)26(6)15-9-10-25(5)20(22(32)34-8)37-23(33)21-28(25,38-21)27(15,7)17(31)11-16(26)24(18,3)4/h15-21,31H,9-12H2,1-8H3/t15?,16?,17-,18-,19+,20+,21?,25+,26-,27+,28?/m1/s1.
What are the key properties of methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate?
methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7R,8S,12S,13S,15R,19R)-13,15-diacetyloxy-19-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate is sourced from PubChem (CID 6708587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).