(1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C32H51NO6 — CID 144854099

About (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 144854099) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

• Compound Name: (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• PubChem CID: 144854099
• Molecular Formula: C32H51NO6
• Molecular Weight: 545.76 g/mol
• Exact Mass: 545.37
• IUPAC Name: (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• SMILES: C[C@@H]1CC[C@H]2CC3CC[C@H]4C5CC(=O)C6CC(OCC7OC(CO)C(O)C7O)CCC6(C)C5C[C@H]4C3CN2C1
• InChI: InChI=1S/C32H51NO6/c1-17-3-5-19-9-18-4-6-21-22(24(18)14-33(19)13-17)11-25-23(21)12-27(35)26-10-20(7-8-32(25,26)2)38-16-29-31(37)30(36)28(15-34)39-29/h17-26,28-31,34,36-37H,3-16H2,1-2H3/t17-,18?,19+,20?,21-,22-,23?,24?,25?,26?,28?,29?,30?,31?,32?/m1/s1
• InChIKey: MMAGSMNYIJAYPW-ZBBYWKJRSA-N
• XLogP: 3.03
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.76
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The IUPAC name of (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 144854099) is (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

What is the SMILES notation for (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The canonical SMILES for (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@@H]1CC[C@H]2CC3CC[C@H]4C5CC(=O)C6CC(OCC7OC(CO)C(O)C7O)CCC6(C)C5C[C@H]4C3CN2C1.

What is the InChIKey of (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The InChIKey is MMAGSMNYIJAYPW-ZBBYWKJRSA-N. The full InChI is InChI=1S/C32H51NO6/c1-17-3-5-19-9-18-4-6-21-22(24(18)14-33(19)13-17)11-25-23(21)12-27(35)26-10-20(7-8-32(25,26)2)38-16-29-31(37)30(36)28(15-34)39-29/h17-26,28-31,34,36-37H,3-16H2,1-2H3/t17-,18?,19+,20?,21-,22-,23?,24?,25?,26?,28?,29?,30?,31?,32?/m1/s1.

What are the key properties of (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

(1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 545.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,14S)-20-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]-6,23-dimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 144854099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).