[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate

C38H62O4 — CID 162872022

IUPAC[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
SMILESCC(=O)OC[C@@H](CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5C=C[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O
InChIInChI=1S/C38H62O4/c1-24(11-12-28(42-27(4)40)23-41-26(3)39)29-16-20-35(7)30(29)17-21-37(9)32(35)13-14-33-36(8)19-15-25(2)34(5,6)31(36)18-22-38(33,37)10/h18,22,24-25,28-33H,11-17,19-21,23H2,1-10H3/t24-,25+,28-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m1/s1
InChIKeyLNLQVKKAQFSXTN-XHGXVKBWSA-N
MW582.91 g/mol
LogP9.41
Rot. Bonds7

About [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate

[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate (PubChem CID 162872022) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate.

Molecular Properties

Compound Name[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
PubChem CID162872022
Molecular FormulaC38H62O4
Molecular Weight582.91 g/mol
Exact Mass582.46
IUPAC Name[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate
SMILESCC(=O)OC[C@@H](CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5C=C[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O
InChIInChI=1S/C38H62O4/c1-24(11-12-28(42-27(4)40)23-41-26(3)39)29-16-20-35(7)30(29)17-21-37(9)32(35)13-14-33-36(8)19-15-25(2)34(5,6)31(36)18-22-38(33,37)10/h18,22,24-25,28-33H,11-17,19-21,23H2,1-10H3/t24-,25+,28-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m1/s1
InChIKeyLNLQVKKAQFSXTN-XHGXVKBWSA-N
XLogP9.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate with MolForge

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Related Compounds

[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
CID 162980794
(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 162873920
(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 163100831
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
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[2-[(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]-3-acetamido-1,4,5-triacetyloxycyclopentyl]methyl acetate
CID 101274331
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
[(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
(3R)-3-[(3S,10R,13R,14S)-3,4,4,10,13,14-hexamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanal
CID 89137191
(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
1-[(5aR)-1-(1-aminoethyl)-5a,5b,8,9,11a-pentamethyl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]ethanone;ethane
CID 144983417
[2-[(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]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
CID 101274328

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate?
The IUPAC name of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate (CID 162872022) is [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate.
What is the SMILES notation for [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate?
The canonical SMILES for [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate is CC(=O)OC[C@@H](CC[C@@H](C)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5C=C[C@@]4(C)[C@]3(C)CC[C@@H]12)OC(C)=O.
What is the InChIKey of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate?
The InChIKey is LNLQVKKAQFSXTN-XHGXVKBWSA-N. The full InChI is InChI=1S/C38H62O4/c1-24(11-12-28(42-27(4)40)23-41-26(3)39)29-16-20-35(7)30(29)17-21-37(9)32(35)13-14-33-36(8)19-15-25(2)34(5,6)31(36)18-22-38(33,37)10/h18,22,24-25,28-33H,11-17,19-21,23H2,1-10H3/t24-,25+,28-,29-,30+,31-,32-,33-,35+,36+,37-,38-/m1/s1.
What are the key properties of [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate?
[(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate has a molecular weight of 582.91 g/mol, XLogP of 9.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[(3R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]-2-acetyloxyhexyl] acetate is sourced from PubChem (CID 162872022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).