(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol

C30H52O3 — CID 162937768

IUPAC(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)22-11-10-21-27(5)15-12-18(26(3,4)33)23(27)19(31)16-29(21,7)30(22,8)17-20(32)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24-,27+,28+,29+,30+/m0/s1
InChIKeyCMCOTUOUAOOHNL-XEHZRMCKSA-N
MW460.74 g/mol
LogP6.19
Rot. Bonds1

About (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol

(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol (PubChem CID 162937768) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol.

Molecular Properties

Compound Name(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol
PubChem CID162937768
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C
InChIInChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)22-11-10-21-27(5)15-12-18(26(3,4)33)23(27)19(31)16-29(21,7)30(22,8)17-20(32)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24-,27+,28+,29+,30+/m0/s1
InChIKeyCMCOTUOUAOOHNL-XEHZRMCKSA-N
XLogP6.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol with MolForge

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Related Compounds

(3S,3aS,5aS,5bR,7S,11aR,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-7-ol
CID 6708653
3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-7-ol
CID 162935223
[(2R,3R,3aS,5aR,5bR,7S,7aS,11aR,11bR,13aR,13bS)-7-hydroxy-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-2-yl] acetate
CID 162888948
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
(1R,3aS,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-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-7,9-diol
CID 177413540
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
(4aS,8aS,10R)-1,1,4a-trimethyl-3,4,4b,5,6,7,8,9,10,10a-decahydro-2H-phenanthrene-8a,10-diol
CID 144526385
(3aR,5S,5aR,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 125113932
methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
CID 163012469
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
(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
(3aS,5S,5aS,9aS,9bR)-3a-(hydroxymethyl)-6,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-5-ol
CID 101113599

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol?
The IUPAC name of (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol (CID 162937768) is (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol.
What is the SMILES notation for (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol?
The canonical SMILES for (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol is CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@]21C.
What is the InChIKey of (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol?
The InChIKey is CMCOTUOUAOOHNL-XEHZRMCKSA-N. The full InChI is InChI=1S/C30H52O3/c1-25(2)13-9-14-28(6)22-11-10-21-27(5)15-12-18(26(3,4)33)23(27)19(31)16-29(21,7)30(22,8)17-20(32)24(25)28/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24-,27+,28+,29+,30+/m0/s1.
What are the key properties of (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol?
(3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol has a molecular weight of 460.74 g/mol, XLogP of 6.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4S,5aR,5bR,7S,7aS,11aR,11bS,13aR,13bR)-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]chrysene-4,7-diol is sourced from PubChem (CID 162937768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).