(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione

C28H36O6 — CID 57406239

IUPAC(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
SMILESC[C@H]1[C@@H](O)[C@]2(OC1(C)C)O[C@@]13CC[C@@H]([C@@H]2C)[C@@]1(C)[C@H](O)C=C1C3=CC(=O)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H36O6/c1-14-17-8-10-27(34-28(14)23(32)15(2)24(3,4)33-28)19-12-21(30)20-11-16(29)7-9-25(20,5)18(19)13-22(31)26(17,27)6/h11-15,17,22-23,31-32H,7-10H2,1-6H3/t14-,15-,17-,22+,23+,25+,26-,27+,28+/m0/s1
InChIKeyJSYVRIWAOTWBOZ-PAICXTFQSA-N
MW468.59 g/mol
LogP3.42
Rot. Bonds

About (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione

(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione (PubChem CID 57406239) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione.

Molecular Properties

Compound Name(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
PubChem CID57406239
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
SMILESC[C@H]1[C@@H](O)[C@]2(OC1(C)C)O[C@@]13CC[C@@H]([C@@H]2C)[C@@]1(C)[C@H](O)C=C1C3=CC(=O)C2=CC(=O)CC[C@@]21C
InChIInChI=1S/C28H36O6/c1-14-17-8-10-27(34-28(14)23(32)15(2)24(3,4)33-28)19-12-21(30)20-11-16(29)7-9-25(20,5)18(19)13-22(31)26(17,27)6/h11-15,17,22-23,31-32H,7-10H2,1-6H3/t14-,15-,17-,22+,23+,25+,26-,27+,28+/m0/s1
InChIKeyJSYVRIWAOTWBOZ-PAICXTFQSA-N
XLogP3.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione with MolForge

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Related Compounds

3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione
CID 76525141
(1S,3'R,4'S,14R,15R,16S,17S)-3'-hydroxy-4',5',5',10,14,15,16-heptamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7,13-trione
CID 122575665
3'-hydroxy-4',5',5',11,15,17-hexamethylspiro[19-oxapentacyclo[14.3.2.02,15.03,12.06,11]henicosa-3(12),4,6,13-tetraene-18,2'-oxolane]-8-one
CID 123303794
(1S,3'S,14R,15S,16S,17R)-15-hydroxy-2',2',3',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,5'-oxolane]-4,7,13-trione
CID 129015866
(1S,3'R,4'S,7S,14R,15S,16S,17S)-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.04,9]icosa-2(11),3,9,12-tetraene-17,2'-oxolane]-3',7-diol
CID 57405719
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(1S,2S,5R,6S,9S,10S,11R)-6-hydroxy-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-en-14-one
CID 98509916
[[(S)-chloro-[(10R,13S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl]-dimethylsilyl] cyanate
CID 67894773
(8R,9R,10S,13S,14S)-16-hydroxy-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91341783
(6E,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15160291

Frequently Asked Questions

What is the IUPAC name of (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione?
The IUPAC name of (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione (CID 57406239) is (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione.
What is the SMILES notation for (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione?
The canonical SMILES for (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione is C[C@H]1[C@@H](O)[C@]2(OC1(C)C)O[C@@]13CC[C@@H]([C@@H]2C)[C@@]1(C)[C@H](O)C=C1C3=CC(=O)C2=CC(=O)CC[C@@]21C.
What is the InChIKey of (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione?
The InChIKey is JSYVRIWAOTWBOZ-PAICXTFQSA-N. The full InChI is InChI=1S/C28H36O6/c1-14-17-8-10-27(34-28(14)23(32)15(2)24(3,4)33-28)19-12-21(30)20-11-16(29)7-9-25(20,5)18(19)13-22(31)26(17,27)6/h11-15,17,22-23,31-32H,7-10H2,1-6H3/t14-,15-,17-,22+,23+,25+,26-,27+,28+/m0/s1.
What are the key properties of (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione?
(1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione has a molecular weight of 468.59 g/mol, XLogP of 3.42, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R,4'S,10R,13R,14S,15S,16S,17R)-3',13-dihydroxy-4',5',5',10,14,16-hexamethylspiro[18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosa-2,5,11-triene-17,2'-oxolane]-4,7-dione is sourced from PubChem (CID 57406239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).