(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol

C30H52O3 — CID 91269020

IUPAC(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(O)C(O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C30H52O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)16-25)8-9-23-27(5)17-21(32)24(33)26(3,4)22(27)10-11-29(23,28)7/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21?,22?,23-,24?,27+,28-,29-,30-/m1/s1
InChIKeyJOXSKJIFQWKAGJ-MVZRBFEZSA-N
MW460.74 g/mol
LogP6.19
Rot. Bonds1

About (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol

(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol (PubChem CID 91269020) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol.

Molecular Properties

Compound Name(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
PubChem CID91269020
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol
SMILESCC1(C)CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(O)C(O)C(C)(C)C5CC[C@]43C)[C@H]2C1
InChIInChI=1S/C30H52O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)16-25)8-9-23-27(5)17-21(32)24(33)26(3,4)22(27)10-11-29(23,28)7/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21?,22?,23-,24?,27+,28-,29-,30-/m1/s1
InChIKeyJOXSKJIFQWKAGJ-MVZRBFEZSA-N
XLogP6.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol with MolForge

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Related Compounds

(6bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 143880884
3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 74976566
(3S,4aR,6aR,6aR,6bR,8aS,12aS,13R,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 10623858
(3R,6aR,6bR,8aS,13S,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,13-diol
CID 25028111
(4aR,5S,6aR,6aR,6bR,8aS,9R,10R,11S,12aR,14aS,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
CID 162909043
3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 3589280
(1S,3aR,5aR,5bS,7aR,9S,10S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,10-diol
CID 125036143
2-[(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14,14a,14b-tetradecahydro-1H-picen-4a-yl]acetic acid
CID 54017010
(5aR)-3a-(hydroxymethyl)-2,2,5a,5b,8,9,11a-heptamethyl-3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 144689283
(5aR,8R,9S,11aS)-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 148748333
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
CID 14733607
4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-2,3-diol
CID 23132192

Frequently Asked Questions

What is the IUPAC name of (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol?
The IUPAC name of (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol (CID 91269020) is (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol.
What is the SMILES notation for (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol?
The canonical SMILES for (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol is CC1(C)CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC(O)C(O)C(C)(C)C5CC[C@]43C)[C@H]2C1.
What is the InChIKey of (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol?
The InChIKey is JOXSKJIFQWKAGJ-MVZRBFEZSA-N. The full InChI is InChI=1S/C30H52O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)16-25)8-9-23-27(5)17-21(32)24(33)26(3,4)22(27)10-11-29(23,28)7/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21?,22?,23-,24?,27+,28-,29-,30-/m1/s1.
What are the key properties of (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol?
(6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol has a molecular weight of 460.74 g/mol, XLogP of 6.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-2,3-diol is sourced from PubChem (CID 91269020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).