4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

C30H38O14 — CID 174135251

IUPAC4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)OCC1OC(O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38O14/c1-11(2)28-22(43-28)23-30(44-23)27(3)7-6-12-13(9-39-24(12)36)14(27)8-16-29(30,42-16)26(28)41-18(32)5-4-17(31)38-10-15-19(33)20(34)21(35)25(37)40-15/h11,14-16,19-23,25-26,33-35,37H,4-10H2,1-3H3/t14-,15?,16-,19+,20-,21?,22-,23-,25?,26+,27-,28-,29+,30+/m0/s1
InChIKeyYVRZHAOJMUSQOF-OLHIWGJPSA-N
MW622.62 g/mol
LogP-1.22
Rot. Bonds7

About 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate

4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (PubChem CID 174135251) has the molecular formula C30H38O14 and a molecular weight of 622.62 g/mol. Its IUPAC name is 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
PubChem CID174135251
Molecular FormulaC30H38O14
Molecular Weight622.62 g/mol
Exact Mass622.23
IUPAC Name4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
SMILESCC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)OCC1OC(O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H38O14/c1-11(2)28-22(43-28)23-30(44-23)27(3)7-6-12-13(9-39-24(12)36)14(27)8-16-29(30,42-16)26(28)41-18(32)5-4-17(31)38-10-15-19(33)20(34)21(35)25(37)40-15/h11,14-16,19-23,25-26,33-35,37H,4-10H2,1-3H3/t14-,15?,16-,19+,20-,21?,22-,23-,25?,26+,27-,28-,29+,30+/m0/s1
InChIKeyYVRZHAOJMUSQOF-OLHIWGJPSA-N
XLogP-1.22
TPSA206.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate with MolForge

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Related Compounds

sodium 4-[(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl)oxy]-4-oxobutanoate
CID 74083270
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 101239577
[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] undecanoate
CID 164627217
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] heptanoate
CID 170238219
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 131875570
2,2-dimethyl-4-[[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxy]-4-oxobutanoic acid
CID 156848903
CID 159163872
CID 159163872
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 4-[[1,3-bis[3-oxo-3-[3-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]-2-[[3-oxo-3-[3-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]propan-2-yl]amino]-4-oxobutanoate
CID 170239967

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate (CID 174135251) is 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2OC(=O)CCC(=O)OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
The InChIKey is YVRZHAOJMUSQOF-OLHIWGJPSA-N. The full InChI is InChI=1S/C30H38O14/c1-11(2)28-22(43-28)23-30(44-23)27(3)7-6-12-13(9-39-24(12)36)14(27)8-16-29(30,42-16)26(28)41-18(32)5-4-17(31)38-10-15-19(33)20(34)21(35)25(37)40-15/h11,14-16,19-23,25-26,33-35,37H,4-10H2,1-3H3/t14-,15?,16-,19+,20-,21?,22-,23-,25?,26+,27-,28-,29+,30+/m0/s1.
What are the key properties of 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate?
4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate has a molecular weight of 622.62 g/mol, XLogP of -1.22, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[[(3S,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 174135251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).