(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

C32H50O11 — CID 20839535

IUPAC(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
SMILESC/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C32H50O11/c1-10-11-15(2)30-32(8,43-30)29(39)21-14-42-31(40)27(38)28(41-9)20(7)25(36)19(6)24(35)17(4)12-16(3)22(33)13-23(34)18(5)26(21)37/h10-12,15-16,18-21,23-24,27-30,34-35,38-39H,13-14H2,1-9H3/b11-10-,17-12+/t15-,16-,18+,19+,20+,21-,23-,24-,27+,28-,29-,30+,32+/m0/s1
InChIKeyILTUTLWVTBBXNS-OHIGCNHXSA-N
MW610.74 g/mol
LogP1.58
Rot. Bonds5

About (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone

(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (PubChem CID 20839535) has the molecular formula C32H50O11 and a molecular weight of 610.74 g/mol. Its IUPAC name is (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.

Molecular Properties

Compound Name(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
PubChem CID20839535
Molecular FormulaC32H50O11
Molecular Weight610.74 g/mol
Exact Mass610.34
IUPAC Name(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
SMILESC/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C32H50O11/c1-10-11-15(2)30-32(8,43-30)29(39)21-14-42-31(40)27(38)28(41-9)20(7)25(36)19(6)24(35)17(4)12-16(3)22(33)13-23(34)18(5)26(21)37/h10-12,15-16,18-21,23-24,27-30,34-35,38-39H,13-14H2,1-9H3/b11-10-,17-12+/t15-,16-,18+,19+,20+,21-,23-,24-,27+,28-,29-,30+,32+/m0/s1
InChIKeyILTUTLWVTBBXNS-OHIGCNHXSA-N
XLogP1.58
TPSA180.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The IUPAC name of (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone (CID 20839535) is (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone.
What is the SMILES notation for (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The canonical SMILES for (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@@H](C)C1=O.
What is the InChIKey of (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
The InChIKey is ILTUTLWVTBBXNS-OHIGCNHXSA-N. The full InChI is InChI=1S/C32H50O11/c1-10-11-15(2)30-32(8,43-30)29(39)21-14-42-31(40)27(38)28(41-9)20(7)25(36)19(6)24(35)17(4)12-16(3)22(33)13-23(34)18(5)26(21)37/h10-12,15-16,18-21,23-24,27-30,34-35,38-39H,13-14H2,1-9H3/b11-10-,17-12+/t15-,16-,18+,19+,20+,21-,23-,24-,27+,28-,29-,30+,32+/m0/s1.
What are the key properties of (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone?
(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone has a molecular weight of 610.74 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-trihydroxy-17-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone is sourced from PubChem (CID 20839535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).