(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol

C27H44O5 — CID 44519036

IUPAC(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol
SMILESCC1(C)CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1
InChIInChI=1S/C27H44O5/c1-23(2)10-11-27(32-23)26(5,30)22-20(31-27)13-18-17-7-6-15-12-16(28)8-9-24(15,3)21(17)19(29)14-25(18,22)4/h15-22,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22-,24-,25-,26+,27-/m0/s1
InChIKeyMEIAVEXHSHEWBT-UITOAHOUSA-N
MW448.64 g/mol
LogP4.02
Rot. Bonds

About (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol

(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol (PubChem CID 44519036) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol.

Molecular Properties

Compound Name(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol
PubChem CID44519036
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol
SMILESCC1(C)CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1
InChIInChI=1S/C27H44O5/c1-23(2)10-11-27(32-23)26(5,30)22-20(31-27)13-18-17-7-6-15-12-16(28)8-9-24(15,3)21(17)19(29)14-25(18,22)4/h15-22,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22-,24-,25-,26+,27-/m0/s1
InChIKeyMEIAVEXHSHEWBT-UITOAHOUSA-N
XLogP4.02
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol?
The IUPAC name of (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol (CID 44519036) is (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol.
What is the SMILES notation for (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol?
The canonical SMILES for (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol is CC1(C)CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)O1.
What is the InChIKey of (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol?
The InChIKey is MEIAVEXHSHEWBT-UITOAHOUSA-N. The full InChI is InChI=1S/C27H44O5/c1-23(2)10-11-27(32-23)26(5,30)22-20(31-27)13-18-17-7-6-15-12-16(28)8-9-24(15,3)21(17)19(29)14-25(18,22)4/h15-22,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19-,20-,21+,22-,24-,25-,26+,27-/m0/s1.
What are the key properties of (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol?
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol has a molecular weight of 448.64 g/mol, XLogP of 4.02, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-5',5',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-7,11,16-triol is sourced from PubChem (CID 44519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).