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

C28H48O — CID 101248968

IUPAC(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCC(O)C[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H48O/c1-24(2)13-7-14-26(4)21(24)12-17-28(6)23(26)9-8-22-25(3)15-11-20(29)18-19(25)10-16-27(22,28)5/h19-23,29H,7-18H2,1-6H3/t19-,20?,21-,22+,23+,25-,26-,27+,28+/m0/s1
InChIKeyNWIQBHSWOHMWLR-PPJJQSGJSA-N
MW400.69 g/mol
LogP7.61
Rot. Bonds

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

(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol (PubChem CID 101248968) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
PubChem CID101248968
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCC(O)C[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H48O/c1-24(2)13-7-14-26(4)21(24)12-17-28(6)23(26)9-8-22-25(3)15-11-20(29)18-19(25)10-16-27(22,28)5/h19-23,29H,7-18H2,1-6H3/t19-,20?,21-,22+,23+,25-,26-,27+,28+/m0/s1
InChIKeyNWIQBHSWOHMWLR-PPJJQSGJSA-N
XLogP7.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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]ethanol
CID 162886784
(2R)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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]propane-1,2-diol
CID 162893844
(3R,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3-ethyl-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]chrysene
CID 124936291
(3R,3aR,5aR,5bR,11aS,13bS)-3-ethyl-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]chrysene
CID 91747701
(4aS,4bR,6aR,7S,10aR,10bR,12aS)-1,1,4a,7,10a,10b-hexamethyl-7-propyl-3,4,4b,5,6,6a,8,9,10,11,12,12a-dodecahydro-2H-chrysene
CID 162856905
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-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] acetate
CID 15819211
(2R,3R,4S)-5-[3-[(5aR,5bR,11aS,13bS)-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]butyl]oxolane-2,3,4-triol
CID 90658568
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-12-ol
CID 162894857
(1R,2S,5R,6S,11S,14R,15R,18S,19S,20S)-6,10,10,14,15,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-20-ol
CID 163040701
2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13bS)-5a,5b,8,8,11a-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3-yl]propan-2-ol
CID 11246995
(3S,13bS)-3-[(2R)-heptan-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]chrysene
CID 11972559

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol?
The IUPAC name of (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol (CID 101248968) is (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol is CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCC(O)C[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol?
The InChIKey is NWIQBHSWOHMWLR-PPJJQSGJSA-N. The full InChI is InChI=1S/C28H48O/c1-24(2)13-7-14-26(4)21(24)12-17-28(6)23(26)9-8-22-25(3)15-11-20(29)18-19(25)10-16-27(22,28)5/h19-23,29H,7-18H2,1-6H3/t19-,20?,21-,22+,23+,25-,26-,27+,28+/m0/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol?
(4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol has a molecular weight of 400.69 g/mol, XLogP of 7.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aS,12aS,14aR,14bS)-6a,6b,9,9,12a,14b-hexamethyl-2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydro-1H-picen-3-ol is sourced from PubChem (CID 101248968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).