CID 162835705

About CID 162835705

CID 162835705 (PubChem CID 162835705) has the molecular formula C92H93NO9 and a molecular weight of 1356.75 g/mol.

Molecular Properties

Compound Name	CID 162835705
PubChem CID	162835705
Molecular Formula	C92H93NO9
Molecular Weight	1356.75 g/mol
Exact Mass	1355.69
IUPAC Name	—
SMILES	COc1cc([C@@H]2CC(=O)[C@H]3[C@@H]4C=CC56C#CC[C@@H]7N[C@]89CC[C@@]3(O)[C@H]([C@@H]7C#C[C@H]2Cc2ccccc2)[C@@]82c3cc(O)c(O)cc3[C@@H]3C[C@H]2[C@]27C[C@]38CCC[C@@H]8C=C2[C@@H]2C[C@@H](O)C(=CC2=C[C@H]7C9)[C@@]23CCCC[C@@H]2C2=C7C(=CC2)[C@@H]2CCC8(CCCC8)[C@]2(C[C@H]5O)c2c7c3cc4c26)c(CO)cc1O
InChI	InChI=1S/C92H93NO9/c1-102-75-40-58(50(45-94)34-73(75)98)57-37-74(99)80-53-20-28-85-24-10-15-69-56(17-16-48(57)31-47-11-3-2-4-12-47)83-91(80,101)30-29-87(93-69)43-52-32-49-33-67(70(95)38-59(49)65-35-51-13-9-25-86(51)46-89(52,65)76-42-64(86)61-39-71(96)72(97)41-66(61)92(76,83)87)88-26-6-5-14-62(88)54-18-19-55-63-21-27-84(22-7-8-23-84)90(63,44-77(85)100)82-79(78(54)55)68(88)36-60(53)81(82)85/h2-4,11-12,19-20,28,32-36,39-41,48,51-53,56-57,59,62-64,69-70,76-77,80,83,93-98,100-101H,5-9,13-15,18,21-23,25-27,29-31,37-38,42-46H2,1H3/t48-,51+,52-,53+,56+,57+,59+,62+,63-,64-,69-,70+,76-,77+,80+,83-,85?,86-,87-,88+,89-,90-,91-,92-/m0/s1
InChIKey	MYUIPVRRFUXAMO-RPAHLMODSA-N
XLogP	14.26
TPSA	179.94 Å²
H-Bond Donors	8
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.75
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 162835705?

The IUPAC name of CID 162835705 (CID 162835705) is not available.

What is the SMILES notation for CID 162835705?

The canonical SMILES for CID 162835705 is COc1cc([C@@H]2CC(=O)[C@H]3[C@@H]4C=CC56C#CC[C@@H]7N[C@]89CC[C@@]3(O)[C@H]([C@@H]7C#C[C@H]2Cc2ccccc2)[C@@]82c3cc(O)c(O)cc3[C@@H]3C[C@H]2[C@]27C[C@]38CCC[C@@H]8C=C2[C@@H]2C[C@@H](O)C(=CC2=C[C@H]7C9)[C@@]23CCCC[C@@H]2C2=C7C(=CC2)[C@@H]2CCC8(CCCC8)[C@]2(C[C@H]5O)c2c7c3cc4c26)c(CO)cc1O.

What is the InChIKey of CID 162835705?

The InChIKey is MYUIPVRRFUXAMO-RPAHLMODSA-N. The full InChI is InChI=1S/C92H93NO9/c1-102-75-40-58(50(45-94)34-73(75)98)57-37-74(99)80-53-20-28-85-24-10-15-69-56(17-16-48(57)31-47-11-3-2-4-12-47)83-91(80,101)30-29-87(93-69)43-52-32-49-33-67(70(95)38-59(49)65-35-51-13-9-25-86(51)46-89(52,65)76-42-64(86)61-39-71(96)72(97)41-66(61)92(76,83)87)88-26-6-5-14-62(88)54-18-19-55-63-21-27-84(22-7-8-23-84)90(63,44-77(85)100)82-79(78(54)55)68(88)36-60(53)81(82)85/h2-4,11-12,19-20,28,32-36,39-41,48,51-53,56-57,59,62-64,69-70,76-77,80,83,93-98,100-101H,5-9,13-15,18,21-23,25-27,29-31,37-38,42-46H2,1H3/t48-,51+,52-,53+,56+,57+,59+,62+,63-,64-,69-,70+,76-,77+,80+,83-,85?,86-,87-,88+,89-,90-,91-,92-/m0/s1.

What are the key properties of CID 162835705?

CID 162835705 has a molecular weight of 1356.75 g/mol, XLogP of 14.26, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162835705 is sourced from PubChem (CID 162835705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).