(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

C19H23IO2 — CID 11690058

IUPAC(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C19H23IO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
InChIKeyHTOZGTCPRLWLDE-QPWUGHHJSA-N
MW410.30 g/mol
LogP4.81
Rot. Bonds

About (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one

(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (PubChem CID 11690058) has the molecular formula C19H23IO2 and a molecular weight of 410.30 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
PubChem CID11690058
Molecular FormulaC19H23IO2
Molecular Weight410.30 g/mol
Exact Mass410.07
IUPAC Name(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one
SMILESC[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O
InChIInChI=1S/C19H23IO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1
InChIKeyHTOZGTCPRLWLDE-QPWUGHHJSA-N
XLogP4.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The IUPAC name of (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one (CID 11690058) is (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The canonical SMILES for (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is C[C@]12CC[C@@H]3c4cc(I)c(O)cc4CC[C@H]3[C@@H]1CCCC2=O.
What is the InChIKey of (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
The InChIKey is HTOZGTCPRLWLDE-QPWUGHHJSA-N. The full InChI is InChI=1S/C19H23IO2/c1-19-8-7-12-13(15(19)3-2-4-18(19)22)6-5-11-9-17(21)16(20)10-14(11)12/h9-10,12-13,15,21H,2-8H2,1H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one?
(4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one has a molecular weight of 410.30 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-8-hydroxy-9-iodo-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydrochrysen-1-one is sourced from PubChem (CID 11690058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).