CID 90654222

C73H107N14O17 — CID 90654222

IUPAC—

SMILESCc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(NCCNC2CC(C)(C)N([O])C(C)(C)C2)c1=O

InChIInChI=1S/C73H107N14O17/c1-35(2)50-68(97)85-29-21-23-45(85)66(95)81(17)33-47(88)83(19)57(37(5)6)70(99)102-41(11)52(64(93)77-50)79-62(91)44-26-25-39(9)60-54(44)76-56-49(55(59(90)40(10)61(56)104-60)75-28-27-74-43-31-72(13,14)87(101)73(15,16)32-43)63(92)80-53-42(12)103-71(100)58(38(7)8)84(20)48(89)34-82(18)67(96)46-24-22-30-86(46)69(98)51(36(3)4)78-65(53)94/h25-26,35-38,41-43,45-46,50-53,57-58,74-75H,21-24,27-34H2,1-20H3,(H,77,93)(H,78,94)(H,79,91)(H,80,92)/t41-,42-,45+,46+,50-,51-,52+,53+,57+,58+/m1/s1

InChIKeyUPWIFRULFKTWNH-PIZDXTMUSA-N

MW1452.74 g/mol

LogP2.51

Rot. Bonds13

About CID 90654222

CID 90654222 (PubChem CID 90654222) has the molecular formula C73H107N14O17 and a molecular weight of 1452.74 g/mol.

Molecular Properties

Compound Name	CID 90654222
PubChem CID	90654222
Molecular Formula	C73H107N14O17
Molecular Weight	1452.74 g/mol
Exact Mass	1451.79
IUPAC Name	—
SMILES	Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(NCCNC2CC(C)(C)N([O])C(C)(C)C2)c1=O
InChI	InChI=1S/C73H107N14O17/c1-35(2)50-68(97)85-29-21-23-45(85)66(95)81(17)33-47(88)83(19)57(37(5)6)70(99)102-41(11)52(64(93)77-50)79-62(91)44-26-25-39(9)60-54(44)76-56-49(55(59(90)40(10)61(56)104-60)75-28-27-74-43-31-72(13,14)87(101)73(15,16)32-43)63(92)80-53-42(12)103-71(100)58(38(7)8)84(20)48(89)34-82(18)67(96)46-24-22-30-86(46)69(98)51(36(3)4)78-65(53)94/h25-26,35-38,41-43,45-46,50-53,57-58,74-75H,21-24,27-34H2,1-20H3,(H,77,93)(H,78,94)(H,79,91)(H,80,92)/t41-,42-,45+,46+,50-,51-,52+,53+,57+,58+/m1/s1
InChIKey	UPWIFRULFKTWNH-PIZDXTMUSA-N
XLogP	2.51
TPSA	381.16 Å²
H-Bond Donors	6
H-Bond Acceptors	20
Rotatable Bonds	13
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.74
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 90654222?

The IUPAC name of CID 90654222 (CID 90654222) is not available.

What is the SMILES notation for CID 90654222?

The canonical SMILES for CID 90654222 is Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(NCCNC2CC(C)(C)N([O])C(C)(C)C2)c1=O.

What is the InChIKey of CID 90654222?

The InChIKey is UPWIFRULFKTWNH-PIZDXTMUSA-N. The full InChI is InChI=1S/C73H107N14O17/c1-35(2)50-68(97)85-29-21-23-45(85)66(95)81(17)33-47(88)83(19)57(37(5)6)70(99)102-41(11)52(64(93)77-50)79-62(91)44-26-25-39(9)60-54(44)76-56-49(55(59(90)40(10)61(56)104-60)75-28-27-74-43-31-72(13,14)87(101)73(15,16)32-43)63(92)80-53-42(12)103-71(100)58(38(7)8)84(20)48(89)34-82(18)67(96)46-24-22-30-86(46)69(98)51(36(3)4)78-65(53)94/h25-26,35-38,41-43,45-46,50-53,57-58,74-75H,21-24,27-34H2,1-20H3,(H,77,93)(H,78,94)(H,79,91)(H,80,92)/t41-,42-,45+,46+,50-,51-,52+,53+,57+,58+/m1/s1.

What are the key properties of CID 90654222?

CID 90654222 has a molecular weight of 1452.74 g/mol, XLogP of 2.51, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 90654222 is sourced from PubChem (CID 90654222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).