(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone

C25H37ClN8O10 — CID 162856864

IUPAC(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
SMILESC[C@@H]1NC(=O)[C@@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@@H]2CC[C@H](C)NN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C25H37ClN8O10/c1-11-4-5-14-20(39)30-25(3,10-35)24(43)44-9-17(37)34-18(19(38)16(36)8-28-34)21(40)29-12(2)22(41)32-15(6-13(26)7-27-32)23(42)33(14)31-11/h8,11-16,18-19,27,31,35-36,38H,4-7,9-10H2,1-3H3,(H,29,40)(H,30,39)/t11-,12-,13-,14-,15+,16+,18-,19+,25-/m0/s1
InChIKeyMAGAYPJAKYGCHE-MCQSPGFHSA-N
MW645.07 g/mol
LogP-4.57
Rot. Bonds1

About (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone

(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone (PubChem CID 162856864) has the molecular formula C25H37ClN8O10 and a molecular weight of 645.07 g/mol. Its IUPAC name is (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone.

Molecular Properties

Compound Name(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
PubChem CID162856864
Molecular FormulaC25H37ClN8O10
Molecular Weight645.07 g/mol
Exact Mass644.23
IUPAC Name(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
SMILESC[C@@H]1NC(=O)[C@@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@@H]2CC[C@H](C)NN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O
InChIInChI=1S/C25H37ClN8O10/c1-11-4-5-14-20(39)30-25(3,10-35)24(43)44-9-17(37)34-18(19(38)16(36)8-28-34)21(40)29-12(2)22(41)32-15(6-13(26)7-27-32)23(42)33(14)31-11/h8,11-16,18-19,27,31,35-36,38H,4-7,9-10H2,1-3H3,(H,29,40)(H,30,39)/t11-,12-,13-,14-,15+,16+,18-,19+,25-/m0/s1
InChIKeyMAGAYPJAKYGCHE-MCQSPGFHSA-N
XLogP-4.57
TPSA242.54 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 5-4.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-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,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The IUPAC name of (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone (CID 162856864) is (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone.
What is the SMILES notation for (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The canonical SMILES for (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone is C[C@@H]1NC(=O)[C@@H]2[C@H](O)[C@H](O)C=NN2C(=O)COC(=O)[C@](C)(CO)NC(=O)[C@@H]2CC[C@H](C)NN2C(=O)[C@H]2C[C@H](Cl)CNN2C1=O.
What is the InChIKey of (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
The InChIKey is MAGAYPJAKYGCHE-MCQSPGFHSA-N. The full InChI is InChI=1S/C25H37ClN8O10/c1-11-4-5-14-20(39)30-25(3,10-35)24(43)44-9-17(37)34-18(19(38)16(36)8-28-34)21(40)29-12(2)22(41)32-15(6-13(26)7-27-32)23(42)33(14)31-11/h8,11-16,18-19,27,31,35-36,38H,4-7,9-10H2,1-3H3,(H,29,40)(H,30,39)/t11-,12-,13-,14-,15+,16+,18-,19+,25-/m0/s1.
What are the key properties of (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone?
(3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone has a molecular weight of 645.07 g/mol, XLogP of -4.57, 1 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,10S,13S,14S,15R,23S,26S,29S)-5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone is sourced from PubChem (CID 162856864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).