(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

C25H44O2 — CID 90658708

IUPAC(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@H]21
InChIInChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyVZNYYJUVKNBHLF-NTHWTESCSA-N
MW376.63 g/mol
LogP5.80
Rot. Bonds1

About (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol (PubChem CID 90658708) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol.

Molecular Properties

Compound Name(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
PubChem CID90658708
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
SMILESCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@H]21
InChIInChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20+,22-,23+,24-,25+/m0/s1
InChIKeyVZNYYJUVKNBHLF-NTHWTESCSA-N
XLogP5.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The IUPAC name of (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol (CID 90658708) is (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol.
What is the SMILES notation for (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The canonical SMILES for (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol is CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@H]21.
What is the InChIKey of (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The InChIKey is VZNYYJUVKNBHLF-NTHWTESCSA-N. The full InChI is InChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20+,22-,23+,24-,25+/m0/s1.
What are the key properties of (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
(1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol has a molecular weight of 376.63 g/mol, XLogP of 5.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,4bR,10aS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol is sourced from PubChem (CID 90658708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).