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

C30H52O2 — CID 162857361

IUPAC(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
SMILESCC1(C)CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O
InChIInChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24+,27+,28-,29-,30-/m0/s1
InChIKeyBVNJYOLIMMUPIL-OFWSUPHDSA-N
MW444.74 g/mol
LogP7.22
Rot. Bonds

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

(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol (PubChem CID 162857361) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol.

Molecular Properties

Compound Name(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
PubChem CID162857361
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
SMILESCC1(C)CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O
InChIInChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24+,27+,28-,29-,30-/m0/s1
InChIKeyBVNJYOLIMMUPIL-OFWSUPHDSA-N
XLogP7.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163064624
10-hydroxy-6,9,9,14,15,19,19-heptamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 162953271
[(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl]methyl acetate
CID 24754479
methyl (2S)-2-[(3S,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2-hydroxypropanoate
CID 163012319
(1R,2R,4S,9R,11R,14R,15R,18S,20R)-1,2,8,8,15,19,19-heptamethyl-5-methylidenepentacyclo[12.8.0.02,11.04,9.015,20]docosan-18-ol
CID 10025514
(1R,2R,7S,10R,17S,19R,20R,21R)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,20-diol
CID 51010415
(3S,4aR,6aR,6aR,6bR,8aR,9S,12R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,9-diol
CID 162901575
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol?
The IUPAC name of (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol (CID 162857361) is (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol.
What is the SMILES notation for (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol?
The canonical SMILES for (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol is CC1(C)CC[C@]2(C)[C@@H](CC[C@@]3(C)[C@H]2CC[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]23C)[C@H]1O.
What is the InChIKey of (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol?
The InChIKey is BVNJYOLIMMUPIL-OFWSUPHDSA-N. The full InChI is InChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23-,24+,27+,28-,29-,30-/m0/s1.
What are the key properties of (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol?
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol has a molecular weight of 444.74 g/mol, XLogP of 7.22, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol is sourced from PubChem (CID 162857361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).