(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde

C25H38O3 — CID 71579675

IUPAC(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
SMILESCC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(C=O)[C@H](C=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O3/c1-22(2)10-5-11-25(16-28)19(22)8-13-24(4)20-7-6-17(14-26)18(15-27)23(20,3)12-9-21(24)25/h6,14-15,18-21,28H,5,7-13,16H2,1-4H3/t18-,19-,20+,21-,23+,24-,25+/m0/s1
InChIKeyBERUNAPIPIALIL-CTBGZIJUSA-N
MW386.58 g/mol
LogP4.97
Rot. Bonds3

About (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde

(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde (PubChem CID 71579675) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde.

Molecular Properties

Compound Name(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
PubChem CID71579675
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde
SMILESCC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(C=O)[C@H](C=O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C25H38O3/c1-22(2)10-5-11-25(16-28)19(22)8-13-24(4)20-7-6-17(14-26)18(15-27)23(20,3)12-9-21(24)25/h6,14-15,18-21,28H,5,7-13,16H2,1-4H3/t18-,19-,20+,21-,23+,24-,25+/m0/s1
InChIKeyBERUNAPIPIALIL-CTBGZIJUSA-N
XLogP4.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde?
The IUPAC name of (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde (CID 71579675) is (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde.
What is the SMILES notation for (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde?
The canonical SMILES for (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde is CC1(C)CCC[C@@]2(CO)[C@H]1CC[C@@]1(C)[C@@H]3CC=C(C=O)[C@H](C=O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde?
The InChIKey is BERUNAPIPIALIL-CTBGZIJUSA-N. The full InChI is InChI=1S/C25H38O3/c1-22(2)10-5-11-25(16-28)19(22)8-13-24(4)20-7-6-17(14-26)18(15-27)23(20,3)12-9-21(24)25/h6,14-15,18-21,28H,5,7-13,16H2,1-4H3/t18-,19-,20+,21-,23+,24-,25+/m0/s1.
What are the key properties of (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde?
(1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde has a molecular weight of 386.58 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bS,6aS,10aR,10bS,12aS)-10a-(hydroxymethyl)-4b,7,7,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1,2-dicarbaldehyde is sourced from PubChem (CID 71579675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).