(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one

C28H36O6 — CID 162876201

IUPAC(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one
SMILESC[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H36O6/c1-15(21-14-25(2)27(4,34-25)24(31)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23(30)28(32)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyKGRNYSOJSLFYHU-AOTDGMSBSA-N
MW468.59 g/mol
LogP3.12
Rot. Bonds2

About (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one

(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one (PubChem CID 162876201) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one.

Molecular Properties

Compound Name(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one
PubChem CID162876201
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one
SMILESC[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1
InChIInChI=1S/C28H36O6/c1-15(21-14-25(2)27(4,34-25)24(31)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23(30)28(32)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23+,24+,25-,26-,27+,28-/m0/s1
InChIKeyKGRNYSOJSLFYHU-AOTDGMSBSA-N
XLogP3.12
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one?
The IUPAC name of (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one (CID 162876201) is (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one.
What is the SMILES notation for (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one?
The canonical SMILES for (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one is C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2C[C@@H](O)[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1.
What is the InChIKey of (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one?
The InChIKey is KGRNYSOJSLFYHU-AOTDGMSBSA-N. The full InChI is InChI=1S/C28H36O6/c1-15(21-14-25(2)27(4,34-25)24(31)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23(30)28(32)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23+,24+,25-,26-,27+,28-/m0/s1.
What are the key properties of (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one?
(4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one has a molecular weight of 468.59 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,10bR,12R,12aR)-12,12a-dihydroxy-8-[(1S)-1-[(1S,2R,4S,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-4a-methyl-4b,5,6,10b,11,12-hexahydro-1H-chrysen-4-one is sourced from PubChem (CID 162876201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).