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

C30H54O2 — CID 71013818

IUPAC(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol
SMILESCCCC1[C@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@]1(CO)CCC
InChIInChI=1S/C30H54O2/c1-8-10-22-21-11-12-24-27(5)16-14-25(32)26(3,4)23(27)13-17-29(24,7)28(21,6)18-19-30(22,20-31)15-9-2/h21-25,31-32H,8-20H2,1-7H3/t21-,22?,23+,24-,25+,27+,28-,29-,30-/m1/s1
InChIKeyGYWPUTOGIHEMJT-IKVNBSEDSA-N
MW446.76 g/mol
LogP7.61
Rot. Bonds5

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

(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol (PubChem CID 71013818) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol.

Molecular Properties

Compound Name(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol
PubChem CID71013818
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol
SMILESCCCC1[C@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@]1(CO)CCC
InChIInChI=1S/C30H54O2/c1-8-10-22-21-11-12-24-27(5)16-14-25(32)26(3,4)23(27)13-17-29(24,7)28(21,6)18-19-30(22,20-31)15-9-2/h21-25,31-32H,8-20H2,1-7H3/t21-,22?,23+,24-,25+,27+,28-,29-,30-/m1/s1
InChIKeyGYWPUTOGIHEMJT-IKVNBSEDSA-N
XLogP7.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol?
The IUPAC name of (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol (CID 71013818) is (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol.
What is the SMILES notation for (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol?
The canonical SMILES for (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol is CCCC1[C@H]2CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC[C@@]1(CO)CCC.
What is the InChIKey of (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol?
The InChIKey is GYWPUTOGIHEMJT-IKVNBSEDSA-N. The full InChI is InChI=1S/C30H54O2/c1-8-10-22-21-11-12-24-27(5)16-14-25(32)26(3,4)23(27)13-17-29(24,7)28(21,6)18-19-30(22,20-31)15-9-2/h21-25,31-32H,8-20H2,1-7H3/t21-,22?,23+,24-,25+,27+,28-,29-,30-/m1/s1.
What are the key properties of (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol?
(2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol has a molecular weight of 446.76 g/mol, XLogP of 7.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,4bR,6aR,8S,10aR,10bR,12aR)-8-(hydroxymethyl)-1,1,4a,10a,10b-pentamethyl-7,8-dipropyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-2-ol is sourced from PubChem (CID 71013818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).