(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one

C27H46O7 — CID 71058333

IUPAC(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one
SMILESC[C@@H](O)[C@@H](O)C[C@@]1(C)CC(=O)C=C2C1CC[C@]1(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]21O
InChIInChI=1S/C27H46O7/c1-16(28)20(30)15-24(4)14-17(29)13-19-18(24)7-11-25(5)21(8-12-27(19,25)34)26(6,33)22(31)9-10-23(2,3)32/h13,16,18,20-22,28,30-34H,7-12,14-15H2,1-6H3/t16-,18?,20+,21+,22-,24-,25-,26-,27-/m1/s1
InChIKeySJHKSZGUXGQFNF-ILZWMCMCSA-N
MW482.66 g/mol
LogP2.24
Rot. Bonds8

About (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one

(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one (PubChem CID 71058333) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one.

Molecular Properties

Compound Name(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one
PubChem CID71058333
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one
SMILESC[C@@H](O)[C@@H](O)C[C@@]1(C)CC(=O)C=C2C1CC[C@]1(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]21O
InChIInChI=1S/C27H46O7/c1-16(28)20(30)15-24(4)14-17(29)13-19-18(24)7-11-25(5)21(8-12-27(19,25)34)26(6,33)22(31)9-10-23(2,3)32/h13,16,18,20-22,28,30-34H,7-12,14-15H2,1-6H3/t16-,18?,20+,21+,22-,24-,25-,26-,27-/m1/s1
InChIKeySJHKSZGUXGQFNF-ILZWMCMCSA-N
XLogP2.24
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 52.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one?
The IUPAC name of (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one (CID 71058333) is (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one.
What is the SMILES notation for (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one?
The canonical SMILES for (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one is C[C@@H](O)[C@@H](O)C[C@@]1(C)CC(=O)C=C2C1CC[C@]1(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]21O.
What is the InChIKey of (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one?
The InChIKey is SJHKSZGUXGQFNF-ILZWMCMCSA-N. The full InChI is InChI=1S/C27H46O7/c1-16(28)20(30)15-24(4)14-17(29)13-19-18(24)7-11-25(5)21(8-12-27(19,25)34)26(6,33)22(31)9-10-23(2,3)32/h13,16,18,20-22,28,30-34H,7-12,14-15H2,1-6H3/t16-,18?,20+,21+,22-,24-,25-,26-,27-/m1/s1.
What are the key properties of (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one?
(3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one has a molecular weight of 482.66 g/mol, XLogP of 2.24, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,9bS)-6-[(2S,3R)-2,3-dihydroxybutyl]-9b-hydroxy-3a,6-dimethyl-3-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,5a,7-hexahydro-1H-cyclopenta[a]naphthalen-8-one is sourced from PubChem (CID 71058333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).