(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

C29H36O6 — CID 122575665

IUPAC(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
SMILESC[C@@H]1[C@]2(OC(C)(C)[C@@H](C)[C@H]2O)O[C@]23CC[C@@]1(C)[C@@]2(C)C(=O)C=C1C3=CC(=O)C2=CC(=O)CCC21C
InChIInChI=1S/C29H36O6/c1-15-23(33)29(34-24(15,3)4)16(2)26(6)10-11-28(35-29)19-13-21(31)20-12-17(30)8-9-25(20,5)18(19)14-22(32)27(26,28)7/h12-16,23,33H,8-11H2,1-7H3/t15-,16-,23+,25?,26+,27+,28-,29-/m0/s1
InChIKeyJDVSUVJRKCDGNQ-XAQYFXMJSA-N
MW480.60 g/mol
LogP4.01
Rot. Bonds

About (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

(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 (PubChem CID 122575665) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122575665
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name(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
SMILESC[C@@H]1[C@]2(OC(C)(C)[C@@H](C)[C@H]2O)O[C@]23CC[C@@]1(C)[C@@]2(C)C(=O)C=C1C3=CC(=O)C2=CC(=O)CCC21C
InChIInChI=1S/C29H36O6/c1-15-23(33)29(34-24(15,3)4)16(2)26(6)10-11-28(35-29)19-13-21(31)20-12-17(30)8-9-25(20,5)18(19)14-22(32)27(26,28)7/h12-16,23,33H,8-11H2,1-7H3/t15-,16-,23+,25?,26+,27+,28-,29-/m0/s1
InChIKeyJDVSUVJRKCDGNQ-XAQYFXMJSA-N
XLogP4.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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'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
7a-methyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 71414168
3-ethyl-4-(1-hydroxy-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl)-4-methylcyclohex-2-en-1-one
CID 143782802
2-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 85290962
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 13297859
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
1a-hydroxy-1,1b-dimethyl-2,3,6,6a-tetrahydro-1H-cyclopropa[a]inden-4-one
CID 123715840

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@]2(OC(C)(C)[C@@H](C)[C@H]2O)O[C@]23CC[C@@]1(C)[C@@]2(C)C(=O)C=C1C3=CC(=O)C2=CC(=O)CCC21C.
What is the InChIKey of (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?
The InChIKey is JDVSUVJRKCDGNQ-XAQYFXMJSA-N. The full InChI is InChI=1S/C29H36O6/c1-15-23(33)29(34-24(15,3)4)16(2)26(6)10-11-28(35-29)19-13-21(31)20-12-17(30)8-9-25(20,5)18(19)14-22(32)27(26,28)7/h12-16,23,33H,8-11H2,1-7H3/t15-,16-,23+,25?,26+,27+,28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.60 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122575665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).