(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol

C30H46O5 — CID 72715005

IUPAC(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol
SMILESC[C@@H]1C[C@@]2(OC[C@](C)(O)[C@@H]2O)O[C@H]2C[C@@]3(C)C4=CCC5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]12
InChIInChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21?,22+,23-,24+,26-,27-,28+,29+,30-/m1/s1
InChIKeyBDOVZLSMDAFYHY-OVQCJKHCSA-N
MW486.69 g/mol
LogP4.75
Rot. Bonds

About (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol

(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol (PubChem CID 72715005) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol.

Molecular Properties

Compound Name(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol
PubChem CID72715005
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol
SMILESC[C@@H]1C[C@@]2(OC[C@](C)(O)[C@@H]2O)O[C@H]2C[C@@]3(C)C4=CCC5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]12
InChIInChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21?,22+,23-,24+,26-,27-,28+,29+,30-/m1/s1
InChIKeyBDOVZLSMDAFYHY-OVQCJKHCSA-N
XLogP4.75
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol?
The IUPAC name of (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol (CID 72715005) is (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol.
What is the SMILES notation for (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol?
The canonical SMILES for (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol is C[C@@H]1C[C@@]2(OC[C@](C)(O)[C@@H]2O)O[C@H]2C[C@@]3(C)C4=CCC5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)[C@H]12.
What is the InChIKey of (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol?
The InChIKey is BDOVZLSMDAFYHY-OVQCJKHCSA-N. The full InChI is InChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21?,22+,23-,24+,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol?
(2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol has a molecular weight of 486.69 g/mol, XLogP of 4.75, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'S,4S,4'S,6R,8R,9S,10R,14S,17S)-2,4',8,10,14,18,18-heptamethylspiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(21),12-diene-6,2'-oxolane]-3',4',17-triol is sourced from PubChem (CID 72715005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).