(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione

C32H41NO5 — CID 162670187

IUPAC(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
SMILESCC1=C[C@@]2(C)[C@@H]3C(=O)[C@]4(C[C@@H]2O)C[C@@](O)(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O
InChIInChI=1S/C32H41NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,21-26,34,37H,10-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,21+,22+,23-,24+,25+,26+,29-,30+,31+,32+/m1/s1
InChIKeyOZCVEXIHCIYUCZ-JJTBKSGYSA-N
MW519.68 g/mol
LogP4.04
Rot. Bonds

About (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione

(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione (PubChem CID 162670187) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione.

Molecular Properties

Compound Name(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
PubChem CID162670187
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Name(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
SMILESCC1=C[C@@]2(C)[C@@H]3C(=O)[C@]4(C[C@@H]2O)C[C@@](O)(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O
InChIInChI=1S/C32H41NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,21-26,34,37H,10-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,21+,22+,23-,24+,25+,26+,29-,30+,31+,32+/m1/s1
InChIKeyOZCVEXIHCIYUCZ-JJTBKSGYSA-N
XLogP4.04
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The IUPAC name of (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione (CID 162670187) is (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione.
What is the SMILES notation for (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The canonical SMILES for (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione is CC1=C[C@@]2(C)[C@@H]3C(=O)[C@]4(C[C@@H]2O)C[C@@](O)(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)NC4=O.
What is the InChIKey of (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
The InChIKey is OZCVEXIHCIYUCZ-JJTBKSGYSA-N. The full InChI is InChI=1S/C32H41NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,21-26,34,37H,10-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,21+,22+,23-,24+,25+,26+,29-,30+,31+,32+/m1/s1.
What are the key properties of (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione?
(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione has a molecular weight of 519.68 g/mol, XLogP of 4.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione is sourced from PubChem (CID 162670187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).