(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one

C27H42O5 — CID 90670670

IUPAC(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one
SMILESC[C@H]1C[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]3C2=O)OC1(C)C
InChIInChI=1S/C27H42O5/c1-14-12-27(32-24(14,2)3)23(30)22-20(31-27)11-18-17-7-6-15-10-16(28)8-9-25(15,4)21(17)19(29)13-26(18,22)5/h14-22,28-29H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-/m0/s1
InChIKeyKQQCRROSXYLRKY-HJNZCBDLSA-N
MW446.63 g/mol
LogP4.09
Rot. Bonds

About (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one

(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one (PubChem CID 90670670) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one.

Molecular Properties

Compound Name(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one
PubChem CID90670670
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one
SMILESC[C@H]1C[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]3C2=O)OC1(C)C
InChIInChI=1S/C27H42O5/c1-14-12-27(32-24(14,2)3)23(30)22-20(31-27)11-18-17-7-6-15-10-16(28)8-9-25(15,4)21(17)19(29)13-26(18,22)5/h14-22,28-29H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-/m0/s1
InChIKeyKQQCRROSXYLRKY-HJNZCBDLSA-N
XLogP4.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one with MolForge

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Related Compounds

(1S,2S,3'R,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 44518868
2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol
CID 5205637
(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
(1S,2S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',7,9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-7,11,16-triol
CID 46887044
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
(3R,5S,8R,9R,10R,11R,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125035426
(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353
(3R,5R,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878640

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one?
The IUPAC name of (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one (CID 90670670) is (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one.
What is the SMILES notation for (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one?
The canonical SMILES for (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one is C[C@H]1C[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]3C2=O)OC1(C)C.
What is the InChIKey of (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one?
The InChIKey is KQQCRROSXYLRKY-HJNZCBDLSA-N. The full InChI is InChI=1S/C27H42O5/c1-14-12-27(32-24(14,2)3)23(30)22-20(31-27)11-18-17-7-6-15-10-16(28)8-9-25(15,4)21(17)19(29)13-26(18,22)5/h14-22,28-29H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,25-,26-,27-/m0/s1.
What are the key properties of (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one?
(1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one has a molecular weight of 446.63 g/mol, XLogP of 4.09, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3'S,4S,6S,8R,9S,11S,12S,13S,16R,18S)-11,16-dihydroxy-2',2',3',9,13-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7-one is sourced from PubChem (CID 90670670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).