(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C27H48O7 — CID 10390625

IUPAC(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24+,26-,27-/m1/s1
InChIKeySZISKKHIWHABQC-VHMKLWOGSA-N
MW484.67 g/mol
LogP1.89
Rot. Bonds9

About (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 10390625) has the molecular formula C27H48O7 and a molecular weight of 484.67 g/mol. Its IUPAC name is (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID10390625
Molecular FormulaC27H48O7
Molecular Weight484.67 g/mol
Exact Mass484.34
IUPAC Name(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24+,26-,27-/m1/s1
InChIKeySZISKKHIWHABQC-VHMKLWOGSA-N
XLogP1.89
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Related Compounds

(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 162881697
(2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 163056248
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255015
(4aS)-3-[(2R,3R)-3-[(2R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
CID 90789431
(2S,4aR)-4a-methyl-6-[(2R,3R)-2-methyl-3-(6-methylheptan-2-yl)-2-propylcyclopentyl]-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 70658335
(3S,7R,9S,10S,13R,17R)-10-(hydroxymethyl)-13-methyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 22832698
(1S,2R,4S,5R,7S,11S,12S,15R,16R)-4,5-dihydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-azatetracyclo[9.7.0.02,7.012,16]octadecan-9-one
CID 14776866
2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 74218550
(1S,2S,4R,7S,9R,12R,13S,16R,17R)-5,5-dichloro-2,17-dimethyl-16-[(2R)-6-methylheptan-2-yl]pentacyclo[10.7.0.02,9.04,7.013,17]nonadecan-6-one
CID 134919891
3-[(3S,3aS,5aR,6R,8S,9aS,9bR)-8-bromo-3a,6-dimethyl-3-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 125030959
3-[(3S,3aR,5aR,6S,8S,9aR,9bS)-8-bromo-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 93016338
(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91485050

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 10390625) is (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO.
What is the InChIKey of (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is SZISKKHIWHABQC-VHMKLWOGSA-N. The full InChI is InChI=1S/C27H48O7/c1-15(2)6-5-7-16(3)18-8-9-19(26(18,4)10-11-28)17-12-20(30)22-24(33)23(32)21(31)13-27(22,14-29)25(17)34/h15-24,28-33H,5-14H2,1-4H3/t16-,17+,18-,19+,20-,21-,22+,23+,24+,26-,27-/m1/s1.
What are the key properties of (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 484.67 g/mol, XLogP of 1.89, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 10390625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).