(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid

C26H46O7 — CID 52950935

IUPAC(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid
SMILESCO[C@@H]([C@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)C=C(C)C
InChIInChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1
InChIKeyQQRFTCUQLLWQEO-AVPWRDOMSA-N
MW470.65 g/mol
LogP3.85
Rot. Bonds14

About (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid

(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid (PubChem CID 52950935) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid.

Molecular Properties

Compound Name(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid
PubChem CID52950935
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid
SMILESCO[C@@H]([C@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)C=C(C)C
InChIInChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1
InChIKeyQQRFTCUQLLWQEO-AVPWRDOMSA-N
XLogP3.85
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid with MolForge

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Related Compounds

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(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(E,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one
CID 145992055
methyl 2-[(1S,3R,6R,7R,10E,14S)-7-acetyloxy-6-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 46193472
methyl 2-[(1S,3R,6R,7S,10E,14S)-6,7-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
CID 162878140
Myriaporone 3
CID 71306325
1-(6-Ethyl-4,6-dihydroxyoxan-3-yl)-3-hydroxy-2-(hydroxymethyl)-3-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)propan-1-one
CID 73836040
[(2R,5S)-5-hydroxy-2-[(S)-hydroxy-[(2R,3R)-2-methyl-3-[(Z,2S)-pent-3-en-2-yl]oxiran-2-yl]methyl]-4-methylidene-3,7-dioxononyl] acetate
CID 147951913
methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate
CID 5469632
(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
butyl 2-[(1S,3R,6R,7R,10E,14S)-6,7-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-10-en-3-yl]prop-2-enoate
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Flexibilisin B
CID 162878141

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid?
The IUPAC name of (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid (CID 52950935) is (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid.
What is the SMILES notation for (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid?
The canonical SMILES for (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid is CO[C@@H]([C@H](C)[C@@H](O)CC(=O)O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)C=C(C)C.
What is the InChIKey of (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid?
The InChIKey is QQRFTCUQLLWQEO-AVPWRDOMSA-N. The full InChI is InChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1.
What are the key properties of (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid?
(3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid has a molecular weight of 470.65 g/mol, XLogP of 3.85, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid is sourced from PubChem (CID 52950935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).