(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one

C27H40O8 — CID 129155604

IUPAC(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one
SMILESCCC(C)CO[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)OC2[C@]1(O)C(=O)C=C[C@@H]31
InChIInChI=1S/C27H40O8/c1-8-13(2)11-32-27-18(22(27,4)5)17-20-24(34-20)12-33-23(6,7)35-21(24)26(31)15(9-10-16(26)28)25(17,30)14(3)19(27)29/h9-10,13-15,17-21,29-31H,8,11-12H2,1-7H3/t13?,14-,15+,17-,18-,19-,20+,21?,24+,25+,26-,27-/m1/s1
InChIKeyCPAVCKWBBAAJNX-YQQTUNPFSA-N
MW492.61 g/mol
LogP1.59
Rot. Bonds4

About (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one

(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one (PubChem CID 129155604) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one.

Molecular Properties

Compound Name(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one
PubChem CID129155604
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one
SMILESCCC(C)CO[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)OC2[C@]1(O)C(=O)C=C[C@@H]31
InChIInChI=1S/C27H40O8/c1-8-13(2)11-32-27-18(22(27,4)5)17-20-24(34-20)12-33-23(6,7)35-21(24)26(31)15(9-10-16(26)28)25(17,30)14(3)19(27)29/h9-10,13-15,17-21,29-31H,8,11-12H2,1-7H3/t13?,14-,15+,17-,18-,19-,20+,21?,24+,25+,26-,27-/m1/s1
InChIKeyCPAVCKWBBAAJNX-YQQTUNPFSA-N
XLogP1.59
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one?
The IUPAC name of (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one (CID 129155604) is (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one.
What is the SMILES notation for (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one?
The canonical SMILES for (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one is CCC(C)CO[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)[C@@H]1O[C@@]12COC(C)(C)OC2[C@]1(O)C(=O)C=C[C@@H]31.
What is the InChIKey of (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one?
The InChIKey is CPAVCKWBBAAJNX-YQQTUNPFSA-N. The full InChI is InChI=1S/C27H40O8/c1-8-13(2)11-32-27-18(22(27,4)5)17-20-24(34-20)12-33-23(6,7)35-21(24)26(31)15(9-10-16(26)28)25(17,30)14(3)19(27)29/h9-10,13-15,17-21,29-31H,8,11-12H2,1-7H3/t13?,14-,15+,17-,18-,19-,20+,21?,24+,25+,26-,27-/m1/s1.
What are the key properties of (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one?
(1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one has a molecular weight of 492.61 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,10S,14S,15R,16R,17R,18S,20R)-10,15,17-trihydroxy-7,7,16,19,19-pentamethyl-18-(2-methylbutoxy)-3,6,8-trioxahexacyclo[13.5.0.02,4.04,9.010,14.018,20]icos-12-en-11-one is sourced from PubChem (CID 129155604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).