(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

C35H60O4 — CID 90658568

IUPAC(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
SMILESCC(CCC1O[C@@H](O)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C
InChIInChI=1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25?,26?,27?,28-,29-,30-,32+,33+,34-,35-/m1/s1
InChIKeyAGSPYXOEGPQCDH-FUINJVNZSA-N
MW544.86 g/mol
LogP7.33
Rot. Bonds4

About (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

(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 (PubChem CID 90658568) has the molecular formula C35H60O4 and a molecular weight of 544.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90658568
Molecular FormulaC35H60O4
Molecular Weight544.86 g/mol
Exact Mass544.45
IUPAC Name(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
SMILESCC(CCC1O[C@@H](O)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C
InChIInChI=1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25?,26?,27?,28-,29-,30-,32+,33+,34-,35-/m1/s1
InChIKeyAGSPYXOEGPQCDH-FUINJVNZSA-N
XLogP7.33
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
7-(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)octan-2-one
CID 162986264
(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
7-[(3R,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]-1-aminooctane-2,3,4-triol
CID 177394569
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
(2R,3R,4R,6R,7R)-7-[(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]octane-1,2,3,4,6-pentol
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(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
(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
7-[(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]-1-[(1S,2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
CID 42608315
[(1R,3S,4S,5R,8S)-3-[(7R)-7-[(3R,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]-2,3,4-triacetyloxyoctoxy]-4-acetyloxy-7-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 101274327
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(CCC1O[C@@H](O)[C@H](O)[C@@H]1O)C1CC[C@@]2(C)C1CC[C@]1(C)C2CCC2[C@@]3(C)CCCC(C)(C)C3CC[C@]21C.
What is the InChIKey of (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?
The InChIKey is AGSPYXOEGPQCDH-FUINJVNZSA-N. The full InChI is InChI=1S/C35H60O4/c1-21(9-10-24-28(36)29(37)30(38)39-24)22-13-18-32(4)23(22)14-19-34(6)26(32)11-12-27-33(5)17-8-16-31(2,3)25(33)15-20-35(27,34)7/h21-30,36-38H,8-20H2,1-7H3/t21?,22?,23?,24?,25?,26?,27?,28-,29-,30-,32+,33+,34-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 544.86 g/mol, XLogP of 7.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90658568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).