(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

C30H45ClN8O10 — CID 162413560

IUPAC(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC(C)/C=C/C=C/[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@@](C)(CO)NC(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C30H45ClN8O10/c1-16(2)6-4-5-7-20-27(46)39-23(8-17(31)11-32-39)28(47)38-22(10-19(42)13-34-38)26(45)36-30(3,15-40)29(48)49-14-24(43)37-21(25(44)35-20)9-18(41)12-33-37/h4-7,16-23,32-34,40-42H,8-15H2,1-3H3,(H,35,44)(H,36,45)/b6-4+,7-5+/t17-,18+,19-,20-,21+,22-,23+,30+/m0/s1
InChIKeyGMHIHLPJPKQQRX-OHLUWCDKSA-N
MW713.19 g/mol
LogP-3.69
Rot. Bonds4

About (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (PubChem CID 162413560) has the molecular formula C30H45ClN8O10 and a molecular weight of 713.19 g/mol. Its IUPAC name is (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
PubChem CID162413560
Molecular FormulaC30H45ClN8O10
Molecular Weight713.19 g/mol
Exact Mass712.29
IUPAC Name(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILESCC(C)/C=C/C=C/[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@@](C)(CO)NC(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C30H45ClN8O10/c1-16(2)6-4-5-7-20-27(46)39-23(8-17(31)11-32-39)28(47)38-22(10-19(42)13-34-38)26(45)36-30(3,15-40)29(48)49-14-24(43)37-21(25(44)35-20)9-18(41)12-33-37/h4-7,16-23,32-34,40-42H,8-15H2,1-3H3,(H,35,44)(H,36,45)/b6-4+,7-5+/t17-,18+,19-,20-,21+,22-,23+,30+/m0/s1
InChIKeyGMHIHLPJPKQQRX-OHLUWCDKSA-N
XLogP-3.69
TPSA242.21 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 5-3.69
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The IUPAC name of (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone (CID 162413560) is (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone.
What is the SMILES notation for (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The canonical SMILES for (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is CC(C)/C=C/C=C/[C@@H]1NC(=O)[C@H]2C[C@@H](O)CNN2C(=O)COC(=O)[C@@](C)(CO)NC(=O)[C@@H]2C[C@H](O)CNN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O.
What is the InChIKey of (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
The InChIKey is GMHIHLPJPKQQRX-OHLUWCDKSA-N. The full InChI is InChI=1S/C30H45ClN8O10/c1-16(2)6-4-5-7-20-27(46)39-23(8-17(31)11-32-39)28(47)38-22(10-19(42)13-34-38)26(45)36-30(3,15-40)29(48)49-14-24(43)37-21(25(44)35-20)9-18(41)12-33-37/h4-7,16-23,32-34,40-42H,8-15H2,1-3H3,(H,35,44)(H,36,45)/b6-4+,7-5+/t17-,18+,19-,20-,21+,22-,23+,30+/m0/s1.
What are the key properties of (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone?
(3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone has a molecular weight of 713.19 g/mol, XLogP of -3.69, 4 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,10S,13R,15R,23R,26S,28S)-5-chloro-15,28-dihydroxy-23-(hydroxymethyl)-23-methyl-10-[(1E,3E)-5-methylhexa-1,3-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone is sourced from PubChem (CID 162413560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).