(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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

About (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 139590335) has the molecular formula C33H43NO5 and a molecular weight of 533.71 g/mol. Its IUPAC name is (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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	139590335
Molecular Formula	C33H43NO5
Molecular Weight	533.71 g/mol
Exact Mass	533.31
IUPAC Name	(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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
SMILES	CO[C@]12Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@](C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]4(C)C[C@H](C)C[C@H](C)[C@@H]34)(C1)C(=O)N2
InChI	InChI=1S/C33H43NO5/c1-17-11-18(2)25-27-23-24(31(25,5)12-17)19(3)13-30(4)22(35)15-32(28(36)26(23)30)16-33(38-6,34-29(32)37)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,35H,11-12,14-16H2,1-6H3,(H,34,37)/t17-,18+,22-,23+,24-,25+,26+,27+,30-,31+,32+,33-/m1/s1
InChIKey	ZQWRYWUCSVPDSS-IDGOBNRISA-N
XLogP	4.69
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	1
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 139590335) is (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 CO[C@]12Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@](C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]4(C)C[C@H](C)C[C@H](C)[C@@H]34)(C1)C(=O)N2.

What is the InChIKey of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 ZQWRYWUCSVPDSS-IDGOBNRISA-N. The full InChI is InChI=1S/C33H43NO5/c1-17-11-18(2)25-27-23-24(31(25,5)12-17)19(3)13-30(4)22(35)15-32(28(36)26(23)30)16-33(38-6,34-29(32)37)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,35H,11-12,14-16H2,1-6H3,(H,34,37)/t17-,18+,22-,23+,24-,25+,26+,27+,30-,31+,32+,33-/m1/s1.

What are the key properties of (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 533.71 g/mol, XLogP of 4.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3-hydroxy-21-methoxy-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 139590335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).