[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C25H46O5 — CID 57109055

IUPAC[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCC[C@@H](O)C[C@H](O)CC[C@@H]1[C@@H]2[C@@H](CC[C@@H]1C)[C@@H](O)[C@@H](C)C[C@@H]2OC(=O)C(C)(C)CC
InChIInChI=1S/C25H46O5/c1-7-17(26)14-18(27)10-12-19-15(3)9-11-20-22(19)21(13-16(4)23(20)28)30-24(29)25(5,6)8-2/h15-23,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-/m0/s1
InChIKeyLPHGFLQTYPXVCT-IQRQQRDDSA-N
MW426.64 g/mol
LogP4.32
Rot. Bonds9

About [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 57109055) has the molecular formula C25H46O5 and a molecular weight of 426.64 g/mol. Its IUPAC name is [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID57109055
Molecular FormulaC25H46O5
Molecular Weight426.64 g/mol
Exact Mass426.33
IUPAC Name[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCC[C@@H](O)C[C@H](O)CC[C@@H]1[C@@H]2[C@@H](CC[C@@H]1C)[C@@H](O)[C@@H](C)C[C@@H]2OC(=O)C(C)(C)CC
InChIInChI=1S/C25H46O5/c1-7-17(26)14-18(27)10-12-19-15(3)9-11-20-22(19)21(13-16(4)23(20)28)30-24(29)25(5,6)8-2/h15-23,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-/m0/s1
InChIKeyLPHGFLQTYPXVCT-IQRQQRDDSA-N
XLogP4.32
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[(1S,3S,4R,4aR,7S,8S,8aR)-4-hydroxy-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 22844941
(3,4,5,6,7-pentamethyl-8-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) 2,2-dimethylbutanoate
CID 18683566
2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium
CID 57006954
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
calcium bis((3R,5R)-7-[(1S,2S,6S,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate)
CID 71616829
[(1S,3R,4R,4aR,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-4-(2-phenylethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 118718429
(benzylamino) (1R,2R,4S,4aR,5S,6S,8aR)-4-(2,2-dimethylbutanoyloxy)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 18639144
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
CID 11048644
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(dimethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59069766
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
(2S,3S,4S,5R,6S)-6-[(3S,5S)-7-[(1R,2R,6S,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025227
[(1S,3R,4aS,7S,8S,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18631862

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 57109055) is [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CC[C@@H](O)C[C@H](O)CC[C@@H]1[C@@H]2[C@@H](CC[C@@H]1C)[C@@H](O)[C@@H](C)C[C@@H]2OC(=O)C(C)(C)CC.
What is the InChIKey of [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is LPHGFLQTYPXVCT-IQRQQRDDSA-N. The full InChI is InChI=1S/C25H46O5/c1-7-17(26)14-18(27)10-12-19-15(3)9-11-20-22(19)21(13-16(4)23(20)28)30-24(29)25(5,6)8-2/h15-23,26-28H,7-14H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23-/m0/s1.
What are the key properties of [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 426.64 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S,4aR,7S,8S,8aR)-8-[(3R,5R)-3,5-dihydroxyheptyl]-4-hydroxy-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 57109055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).