(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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

C32H50O10 — CID 10393692

IUPAC(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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)CC[C@@H](C)C1=O
InChIInChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32+/m1/s1
InChIKeyYTOSLGBJMGPGPA-ICYGJJGBSA-N
MW594.74 g/mol
LogP2.61
Rot. Bonds5

About (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 10393692) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 CID10393692
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name(3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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)CC[C@@H](C)C1=O
InChIInChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32+/m1/s1
InChIKeyYTOSLGBJMGPGPA-ICYGJJGBSA-N
XLogP2.61
TPSA159.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 10393692) is (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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)CC[C@@H](C)C1=O.
What is the InChIKey of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 YTOSLGBJMGPGPA-ICYGJJGBSA-N. The full InChI is InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3/b11-10-,19-14+/t16-,17+,18+,20-,21-,22+,24+,27-,28+,29+,30-,32+/m1/s1.
What are the key properties of (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 594.74 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,8R,9E,11S,15R,17R)-3,8-dihydroxy-17-[(S)-hydroxy-[(2S,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 10393692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).