(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol

C26H38O5 — CID 101297609

IUPAC(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
SMILESCC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H38O5/c1-22(2)17-11-20(29)25(5)16(24(17,4)19(28)12-18(22)27)6-8-23(3)15(14-7-9-30-13-14)10-21-26(23,25)31-21/h7,9,13,15-21,27-29H,6,8,10-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,21+,23-,24+,25-,26+/m0/s1
InChIKeyBKVDVQYVPMCYQR-OGEWPXBUSA-N
MW430.59 g/mol
LogP3.87
Rot. Bonds1

About (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol

(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol (PubChem CID 101297609) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol.

Molecular Properties

Compound Name(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
PubChem CID101297609
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol
SMILESCC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12
InChIInChI=1S/C26H38O5/c1-22(2)17-11-20(29)25(5)16(24(17,4)19(28)12-18(22)27)6-8-23(3)15(14-7-9-30-13-14)10-21-26(23,25)31-21/h7,9,13,15-21,27-29H,6,8,10-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,21+,23-,24+,25-,26+/m0/s1
InChIKeyBKVDVQYVPMCYQR-OGEWPXBUSA-N
XLogP3.87
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol?
The IUPAC name of (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol (CID 101297609) is (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol.
What is the SMILES notation for (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol?
The canonical SMILES for (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol is CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12.
What is the InChIKey of (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol?
The InChIKey is BKVDVQYVPMCYQR-OGEWPXBUSA-N. The full InChI is InChI=1S/C26H38O5/c1-22(2)17-11-20(29)25(5)16(24(17,4)19(28)12-18(22)27)6-8-23(3)15(14-7-9-30-13-14)10-21-26(23,25)31-21/h7,9,13,15-21,27-29H,6,8,10-12H2,1-5H3/t15-,16+,17-,18+,19-,20+,21+,23-,24+,25-,26+/m0/s1.
What are the key properties of (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol?
(1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol has a molecular weight of 430.59 g/mol, XLogP of 3.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S,7S,10R,11S,12S,14R,16S,18R)-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-12,14,18-triol is sourced from PubChem (CID 101297609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).