CID 163028589

C52H58N4O7 — CID 163028589

IUPAC—
SMILESCC1C=CC(C(O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)C2C#CC(O)c4ccc5c6c4C(c4c[nH]c7cn(cc47)C2O3)C2(CCCC2)CC6CNC5N)C(O)C1
InChIInChI=1S/C52H58N4O7/c1-29-6-9-33(42(60)20-29)43(61)22-32(57)8-7-30-21-45-44(23-41(30)59)62-19-18-51(14-2-3-15-51)38-12-13-40(58)34-10-11-35-46-31(25-55-49(35)53)24-52(16-4-5-17-52)48(47(34)46)36-26-54-39-28-56(27-37(36)39)50(38)63-45/h6,9-11,21,23,26-29,31,33,38,40,42-43,48-50,54-55,58-61H,2-5,7-8,14-17,20,22,24-25,53H2,1H3
InChIKeyBEBRESPBVLYFRM-UHFFFAOYSA-N
MW851.06 g/mol
LogP7.40
Rot. Bonds6

About CID 163028589

CID 163028589 (PubChem CID 163028589) has the molecular formula C52H58N4O7 and a molecular weight of 851.06 g/mol.

Molecular Properties

Compound NameCID 163028589
PubChem CID163028589
Molecular FormulaC52H58N4O7
Molecular Weight851.06 g/mol
Exact Mass850.43
IUPAC Name—
SMILESCC1C=CC(C(O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)C2C#CC(O)c4ccc5c6c4C(c4c[nH]c7cn(cc47)C2O3)C2(CCCC2)CC6CNC5N)C(O)C1
InChIInChI=1S/C52H58N4O7/c1-29-6-9-33(42(60)20-29)43(61)22-32(57)8-7-30-21-45-44(23-41(30)59)62-19-18-51(14-2-3-15-51)38-12-13-40(58)34-10-11-35-46-31(25-55-49(35)53)24-52(16-4-5-17-52)48(47(34)46)36-26-54-39-28-56(27-37(36)39)50(38)63-45/h6,9-11,21,23,26-29,31,33,38,40,42-43,48-50,54-55,58-61H,2-5,7-8,14-17,20,22,24-25,53H2,1H3
InChIKeyBEBRESPBVLYFRM-UHFFFAOYSA-N
XLogP7.40
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.06
LogP ≤ 57.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one
CID 162830811
CID 163099499
CID 163099499
1-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-5,7-dihydroxydecan-3-one
CID 162881474
5-(29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-hydroxy-1-(4-methylcyclohex-2-en-1-yl)pentan-3-one
CID 162824375
5-(29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,4,6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
CID 163157155
(1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one
CID 162858236
CID 162867135
CID 162867135
5-(4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,40-nonaen-10,14-diyne-13,1'-cyclopentane]-20-yl)-1-(4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl)-1-hydroxypentan-3-one
CID 162995527
(4S)-1-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-4-[(R)-[(1R,4S,6S)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-hydroxymethyl]nonan-3-one
CID 162888127
(4S)-1-[(2S,14S,17S,22R)-22-amino-17-hydroxyspiro[3,10-dioxa-1,23,31-triazaheptacyclo[30.2.1.02,14.04,9.018,27.021,26.029,33]pentatriaconta-4(9),5,7,18(27),19,21(26),29,32(35),33-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-4-[(R)-hydroxy-[(1R,4R)-4-methylcyclohex-2-en-1-yl]methyl]nonan-3-one
CID 163099931
1-[21-[amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5-hydroxydecan-3-one
CID 162838076
(5R,7S)-1-[(2R,14S,17S)-21-[(R)-amino-(2-phenylethylamino)methyl]-17-hydroxyspiro[3,10-dioxa-1,27-diazahexacyclo[26.2.1.02,14.04,9.018,23.025,29]hentriaconta-4(9),5,7,18(23),19,21,25,28(31),29-nonaen-11,15-diyne-13,1'-cyclopentane]-6-yl]-5,7-dihydroxydecan-3-one
CID 162888085

Frequently Asked Questions

What is the IUPAC name of CID 163028589?
The IUPAC name of CID 163028589 (CID 163028589) is not available.
What is the SMILES notation for CID 163028589?
The canonical SMILES for CID 163028589 is CC1C=CC(C(O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)C2C#CC(O)c4ccc5c6c4C(c4c[nH]c7cn(cc47)C2O3)C2(CCCC2)CC6CNC5N)C(O)C1.
What is the InChIKey of CID 163028589?
The InChIKey is BEBRESPBVLYFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O7/c1-29-6-9-33(42(60)20-29)43(61)22-32(57)8-7-30-21-45-44(23-41(30)59)62-19-18-51(14-2-3-15-51)38-12-13-40(58)34-10-11-35-46-31(25-55-49(35)53)24-52(16-4-5-17-52)48(47(34)46)36-26-54-39-28-56(27-37(36)39)50(38)63-45/h6,9-11,21,23,26-29,31,33,38,40,42-43,48-50,54-55,58-61H,2-5,7-8,14-17,20,22,24-25,53H2,1H3.
What are the key properties of CID 163028589?
CID 163028589 has a molecular weight of 851.06 g/mol, XLogP of 7.40, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163028589 is sourced from PubChem (CID 163028589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).