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

C28H48 — CID 15060601

IUPAC(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene
SMILESC[C@@H]1CCC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CC(C)(C)CC[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24-,26+,27-,28-/m1/s1
InChIKeyPHMUZXUQMBRCKE-ZSAXAQPVSA-N
MW384.69 g/mol
LogP8.50
Rot. Bonds

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

(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene (PubChem CID 15060601) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene.

Molecular Properties

Compound Name(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene
PubChem CID15060601
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene
SMILESC[C@@H]1CCC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CC(C)(C)CC[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24-,26+,27-,28-/m1/s1
InChIKeyPHMUZXUQMBRCKE-ZSAXAQPVSA-N
XLogP8.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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Related Compounds

5b,8,11a-trimethyl-2,3,3a,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene
CID 144917568
(1S,3aS,4S,7aR)-1,4,7a-trimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 59130187
(3R,3aR,5aR,5bR,13bS)-3-[(2S)-hexan-2-yl]-5a,5b,8,8,13b-pentamethyl-2,3,3a,4,5,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene
CID 91752352
(4aS,4bS,7R,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene
CID 100977017
8-[[(5aR)-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]chrysene-3a-carbonyl]amino]octanoic acid
CID 144917926
(5aR)-3a-[cyclobutylidene(phenylmethoxy)methyl]-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]chrysene
CID 126598741
(5aR)-3a,5a,5b,8,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 126542425
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
(5aR)-1-[(2S)-3-hydroxyhexan-2-yl]-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]chrysene-3a-carboxylic acid
CID 144917918
(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
(5aR,7aS,13bR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 145006901
(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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene?
The IUPAC name of (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene (CID 15060601) is (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene.
What is the SMILES notation for (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene?
The canonical SMILES for (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene is C[C@@H]1CCC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5CC(C)(C)CC[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene?
The InChIKey is PHMUZXUQMBRCKE-ZSAXAQPVSA-N. The full InChI is InChI=1S/C28H48/c1-19-8-7-14-26(4)22(19)13-17-28(6)24(26)10-9-23-21-18-25(2,3)15-11-20(21)12-16-27(23,28)5/h19-24H,7-18H2,1-6H3/t19-,20-,21+,22+,23-,24-,26+,27-,28-/m1/s1.
What are the key properties of (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene?
(4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene has a molecular weight of 384.69 g/mol, XLogP of 8.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,12,12a,13,14,14a-octadecahydropicene is sourced from PubChem (CID 15060601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).