(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol

C30H48O2 — CID 90890724

IUPAC(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
SMILESCC1(C)C[C@@H]2C3=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9-10,20-21,23-24,31-32H,11-18H2,1-8H3/t20-,21?,23-,24+,27+,28+,29-,30-/m1/s1
InChIKeyIWLHDEVJYZEFIR-CVGHYMMGSA-N
MW440.71 g/mol
LogP7.06
Rot. Bonds

About (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol

(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol (PubChem CID 90890724) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol.

Molecular Properties

Compound Name(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
PubChem CID90890724
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Name(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
SMILESCC1(C)C[C@@H]2C3=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O
InChIInChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9-10,20-21,23-24,31-32H,11-18H2,1-8H3/t20-,21?,23-,24+,27+,28+,29-,30-/m1/s1
InChIKeyIWLHDEVJYZEFIR-CVGHYMMGSA-N
XLogP7.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol with MolForge

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Related Compounds

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-3,5,10-triol
CID 162977823
(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
CID 22297572
6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163008310
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aS,6bR,8aS,10S,11R,12aR,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 163014708
methyl (4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylate
CID 10874898
(2S,4aS,6aR,6bS,8aR,10S,12aS,14bR)-10-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2-carboxylic acid
CID 15786349
(6aR,6bS,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,14b-decahydro-1H-picene-4a-carboxylic acid
CID 71556447
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 162931942
(3S,6aR,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 6708529
(3R,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 163069302
(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 5352060
[(3S,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picen-3-yl] hexadecanoate
CID 10886877

Frequently Asked Questions

What is the IUPAC name of (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol?
The IUPAC name of (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol (CID 90890724) is (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol.
What is the SMILES notation for (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol?
The canonical SMILES for (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol is CC1(C)C[C@@H]2C3=CC=C4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O.
What is the InChIKey of (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol?
The InChIKey is IWLHDEVJYZEFIR-CVGHYMMGSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9-10,20-21,23-24,31-32H,11-18H2,1-8H3/t20-,21?,23-,24+,27+,28+,29-,30-/m1/s1.
What are the key properties of (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol?
(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol has a molecular weight of 440.71 g/mol, XLogP of 7.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol is sourced from PubChem (CID 90890724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).