(15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one

C45H77NO15 — CID 90992656

About (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one

(15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one (PubChem CID 90992656) has the molecular formula C45H77NO15 and a molecular weight of 872.10 g/mol. Its IUPAC name is (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one.

Molecular Properties

• Compound Name: (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one
• PubChem CID: 90992656
• Molecular Formula: C45H77NO15
• Molecular Weight: 872.10 g/mol
• Exact Mass: 871.53
• IUPAC Name: (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one
• SMILES: CC=CC=CC=CC=CCC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)C[C@@H](O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)CC(O)C=CCC(O)CC(O)CCCN
• InChI: InChI=1S/C45H77NO15/c1-4-5-6-7-8-9-10-11-20-41(61-45-44(59)43(58)42(57)30(3)60-45)29(2)40(56)28-39(55)27-38(54)25-34(50)18-13-17-33(49)24-37(53)26-36(52)23-32(48)16-12-15-31(47)22-35(51)19-14-21-46/h4-13,16,18,29-39,41-45,47-55,57-59H,14-15,17,19-28,46H2,1-3H3/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,41?,42?,43?,44?,45?/m0/s1
• InChIKey: OCLQKQYKJQZWIX-BBZJMXNZSA-N
• XLogP: 0.65
• TPSA: 304.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.10
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one?

The IUPAC name of (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one (CID 90992656) is (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one.

What is the SMILES notation for (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one?

The canonical SMILES for (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one is CC=CC=CC=CC=CCC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)C[C@@H](O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)CC(O)C=CCC(O)CC(O)CCCN.

What is the InChIKey of (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one?

The InChIKey is OCLQKQYKJQZWIX-BBZJMXNZSA-N. The full InChI is InChI=1S/C45H77NO15/c1-4-5-6-7-8-9-10-11-20-41(61-45-44(59)43(58)42(57)30(3)60-45)29(2)40(56)28-39(55)27-38(54)25-34(50)18-13-17-33(49)24-37(53)26-36(52)23-32(48)16-12-15-31(47)22-35(51)19-14-21-46/h4-13,16,18,29-39,41-45,47-55,57-59H,14-15,17,19-28,46H2,1-3H3/t29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,41?,42?,43?,44?,45?/m0/s1.

What are the key properties of (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one?

(15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one has a molecular weight of 872.10 g/mol, XLogP of 0.65, 32 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-38-amino-15,17,19,23,25,27,29,33,35-nonahydroxy-12-methyl-11-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoctatriaconta-2,4,6,8,20,30-hexaen-13-one is sourced from PubChem (CID 90992656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).