(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

C41H62O11 — CID 162997321

IUPAC(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C(\C)[C@]4(O)CC(=O)C(C)=C[C@H]4C(=O)O3)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+/t22-,23-,27-,28-,29+,30-,31-,33-,34-,35-,36-,37-,38+,40-,41+/m0/s1
InChIKeyMCZBRPIPDMZWDL-SBOYCXMOSA-N
MW730.94 g/mol
LogP5.26
Rot. Bonds5

About (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione

(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione (PubChem CID 162997321) has the molecular formula C41H62O11 and a molecular weight of 730.94 g/mol. Its IUPAC name is (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione.

Molecular Properties

Compound Name(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
PubChem CID162997321
Molecular FormulaC41H62O11
Molecular Weight730.94 g/mol
Exact Mass730.43
IUPAC Name(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
SMILESCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C(\C)[C@]4(O)CC(=O)C(C)=C[C@H]4C(=O)O3)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+/t22-,23-,27-,28-,29+,30-,31-,33-,34-,35-,36-,37-,38+,40-,41+/m0/s1
InChIKeyMCZBRPIPDMZWDL-SBOYCXMOSA-N
XLogP5.26
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.94
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The IUPAC name of (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione (CID 162997321) is (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione.
What is the SMILES notation for (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The canonical SMILES for (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione is CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C(\C)[C@]4(O)CC(=O)C(C)=C[C@H]4C(=O)O3)O2)C[C@H](O)[C@@H]1C.
What is the InChIKey of (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
The InChIKey is MCZBRPIPDMZWDL-SBOYCXMOSA-N. The full InChI is InChI=1S/C41H62O11/c1-10-22(2)38-27(7)33(43)20-40(52-38)19-30-17-29(51-40)15-14-24(4)37(50-35-18-34(47-9)36(44)28(8)48-35)23(3)12-11-13-26(6)41(46)21-32(42)25(5)16-31(41)39(45)49-30/h11-14,16,22-23,27-31,33-38,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,26-13+/t22-,23-,27-,28-,29+,30-,31-,33-,34-,35-,36-,37-,38+,40-,41+/m0/s1.
What are the key properties of (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione?
(1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione has a molecular weight of 730.94 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4'S,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21R)-6'-[(2S)-butan-2-yl]-4',9-dihydroxy-15-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione is sourced from PubChem (CID 162997321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).