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

C34H48O7 — CID 177407468

IUPAC(1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)[C@]3(O)CC(=O)C(C)=C[C@H]3C(=O)O1)O2
InChIInChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9-,22-12+,25-11+/t20-,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1
InChIKeyWMIUFIWIPJRLMD-BLYZERDESA-N
MW568.75 g/mol
LogP5.53
Rot. Bonds2

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

(1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione (PubChem CID 177407468) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione.

Molecular Properties

Compound Name(1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione
PubChem CID177407468
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name(1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)[C@]3(O)CC(=O)C(C)=C[C@H]3C(=O)O1)O2
InChIInChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9-,22-12+,25-11+/t20-,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1
InChIKeyWMIUFIWIPJRLMD-BLYZERDESA-N
XLogP5.53
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-bromobenzoate
CID 171992402
(1'S,2R,3S,4'S,6S,8'R,13'S,20'S,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 139032007
(1'R,2R,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 102604409
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 118476988
(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 45382174
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 124747418
(1'R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 171669604
(10'Z,14'Z)-2-butan-2-yl-21',24'-dihydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 167994009
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-2-[(2S)-butan-2-yl]-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2',21'-dione
CID 163024384
[6-[(2R,3S,4'S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-methylpropanoate
CID 59483383
[6-[(2R,3S,4'S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-methylpropanoate
CID 90732189
[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate
CID 171992429

Frequently Asked Questions

What is the IUPAC name of (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione?
The IUPAC name of (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione (CID 177407468) is (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione.
What is the SMILES notation for (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione?
The canonical SMILES for (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)[C@]3(O)CC(=O)C(C)=C[C@H]3C(=O)O1)O2.
What is the InChIKey of (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione?
The InChIKey is WMIUFIWIPJRLMD-BLYZERDESA-N. The full InChI is InChI=1S/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9-,22-12+,25-11+/t20-,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1.
What are the key properties of (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione?
(1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione has a molecular weight of 568.75 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'R,3'S,4R,9S,10E,12Z,14S,15S,16E,19R,21S)-2'-[(2S)-butan-2-yl]-9,15-dihydroxy-3',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3,7-dione is sourced from PubChem (CID 177407468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).