[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate

C31H42O7 — CID 90680845

IUPAC[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C31H42O7/c1-15-19-4-5-20-29-14-37-31(36,24(34)22(29)27(2,3)7-6-21(29)32)30(20,23(15)33)25(19)38-26(35)28-11-16-8-17(12-28)10-18(9-16)13-28/h16-22,24-25,32,34,36H,1,4-14H2,2-3H3/t16?,17?,18?,19-,20-,21-,22+,24-,25+,28?,29+,30-,31+/m0/s1
InChIKeyXQIVUTONIGNRAN-AEAUSHKVSA-N
MW526.67 g/mol
LogP3.14
Rot. Bonds2

About [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate

[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate (PubChem CID 90680845) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
PubChem CID90680845
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C31H42O7/c1-15-19-4-5-20-29-14-37-31(36,24(34)22(29)27(2,3)7-6-21(29)32)30(20,23(15)33)25(19)38-26(35)28-11-16-8-17(12-28)10-18(9-16)13-28/h16-22,24-25,32,34,36H,1,4-14H2,2-3H3/t16?,17?,18?,19-,20-,21-,22+,24-,25+,28?,29+,30-,31+/m0/s1
InChIKeyXQIVUTONIGNRAN-AEAUSHKVSA-N
XLogP3.14
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate (CID 90680845) is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)C45CC6CC(CC(C6)C4)C5)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate?
The InChIKey is XQIVUTONIGNRAN-AEAUSHKVSA-N. The full InChI is InChI=1S/C31H42O7/c1-15-19-4-5-20-29-14-37-31(36,24(34)22(29)27(2,3)7-6-21(29)32)30(20,23(15)33)25(19)38-26(35)28-11-16-8-17(12-28)10-18(9-16)13-28/h16-22,24-25,32,34,36H,1,4-14H2,2-3H3/t16?,17?,18?,19-,20-,21-,22+,24-,25+,28?,29+,30-,31+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate?
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate has a molecular weight of 526.67 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] adamantane-1-carboxylate is sourced from PubChem (CID 90680845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).