(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol

C33H58O — CID 174459788

IUPAC(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
SMILESCC(C)C1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1O
InChIInChI=1S/C33H58O/c1-20(2)23-19-29(5,6)25-14-16-32(9)26(33(25,10)28(23)34)12-11-24-27-22(4)21(3)13-15-30(27,7)17-18-31(24,32)8/h20-28,34H,11-19H2,1-10H3/t21-,22+,23?,24-,25+,26+,27+,28?,30-,31-,32-,33+/m1/s1
InChIKeyVXPZOONFTBVOQS-TUPCEOPZSA-N
MW470.83 g/mol
LogP8.99
Rot. Bonds1

About (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol

(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol (PubChem CID 174459788) has the molecular formula C33H58O and a molecular weight of 470.83 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
PubChem CID174459788
Molecular FormulaC33H58O
Molecular Weight470.83 g/mol
Exact Mass470.45
IUPAC Name(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol
SMILESCC(C)C1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1O
InChIInChI=1S/C33H58O/c1-20(2)23-19-29(5,6)25-14-16-32(9)26(33(25,10)28(23)34)12-11-24-27-22(4)21(3)13-15-30(27,7)17-18-31(24,32)8/h20-28,34H,11-19H2,1-10H3/t21-,22+,23?,24-,25+,26+,27+,28?,30-,31-,32-,33+/m1/s1
InChIKeyVXPZOONFTBVOQS-TUPCEOPZSA-N
XLogP8.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol with MolForge

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Related Compounds

(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-3,3,4,4,6a,6b,8a,11,12,14b-decamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-ol
CID 174459630
(1R,2R,5R,8S,9R,10R,13S,14S,20S)-1,2,5,14,19,19-hexamethyl-8-propan-2-yl-16-oxahexacyclo[11.9.0.02,10.05,9.014,20.015,17]docosane
CID 146265294
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
(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
CID 174910159
(1S,3aR,5aR,5bR,7aR,9R,11aR,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]chrysen-9-ol
CID 13458957
(1S,2R,4aR,6aR,6aR,6bR,12aS,14aR,14bS)-1,2,4a,6a,6b,9,9,12a-octamethyl-10,11-didehydro-2,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydro-1H-picene
CID 91547753
sodium;(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid;hydride
CID 174144374
(6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
CID 68934596
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-[3-[[(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-1-carboxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-1-yl]oxy]-3-oxopropanoyl]oxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-1-carboxylic acid
CID 174565532
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-1-hydroxy-3-hydroxyimino-4,4,6a,6b,8a,11,12,14b-octamethyl-4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-2H-picene-1-carboxylic acid
CID 174635163
(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
CID 125030556

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol?
The IUPAC name of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol (CID 174459788) is (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol is CC(C)C1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]2(C)C1O.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol?
The InChIKey is VXPZOONFTBVOQS-TUPCEOPZSA-N. The full InChI is InChI=1S/C33H58O/c1-20(2)23-19-29(5,6)25-14-16-32(9)26(33(25,10)28(23)34)12-11-24-27-22(4)21(3)13-15-30(27,7)17-18-31(24,32)8/h20-28,34H,11-19H2,1-10H3/t21-,22+,23?,24-,25+,26+,27+,28?,30-,31-,32-,33+/m1/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol?
(4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol has a molecular weight of 470.83 g/mol, XLogP of 8.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bS)-4,4,6a,6b,8a,11,12,14b-octamethyl-2-propan-2-yl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-1-ol is sourced from PubChem (CID 174459788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).