CID 59810166

C32H38N2O7 — CID 59810166

IUPAC—
SMILESCOC(=O)c1cccc(-n2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)c1
InChIInChI=1S/C32H38N2O7/c1-29-13-20-15-34(22-6-4-5-19(11-22)28(36)37-3)33-25(20)12-21(29)7-8-23-24-9-10-31(30(24,2)14-26(35)27(23)29)32(41-18-39-31)16-38-17-40-32/h4-6,11-12,15,23-24,26-27,35H,7-10,13-14,16-18H2,1-3H3/t23-,24-,26-,27+,29-,30-,31+,32?/m0/s1
InChIKeyFFXGZEIMBLAMAF-MROFLYLESA-N
MW562.66 g/mol
LogP4.26
Rot. Bonds2

About CID 59810166

CID 59810166 (PubChem CID 59810166) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol.

Molecular Properties

Compound NameCID 59810166
PubChem CID59810166
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Name—
SMILESCOC(=O)c1cccc(-n2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)c1
InChIInChI=1S/C32H38N2O7/c1-29-13-20-15-34(22-6-4-5-19(11-22)28(36)37-3)33-25(20)12-21(29)7-8-23-24-9-10-31(30(24,2)14-26(35)27(23)29)32(41-18-39-31)16-38-17-40-32/h4-6,11-12,15,23-24,26-27,35H,7-10,13-14,16-18H2,1-3H3/t23-,24-,26-,27+,29-,30-,31+,32?/m0/s1
InChIKeyFFXGZEIMBLAMAF-MROFLYLESA-N
XLogP4.26
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 59810184
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CID 14233393
(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 59526546
CID 25422375
CID 25422375
3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-6-yl]benzoic acid;3-[(1S,2R,13S,14S,16R,20S,21S,23S)-20-(2-acetyloxyacetyl)-23-hydroxy-2,18,21-trimethyl-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-7-yl]benzoic acid;3-hydrazinylbenzoic acid;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[3-[(2-methylphenyl)carbamoyl]phenyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate;[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-7-(3-methylphenyl)-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4(8),5,9,18-tetraen-20-yl]-2-oxoethyl] acetate;methane;2-methylaniline
CID 158493386
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 59526560
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 59526564
(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 162110417
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[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate
CID 70971194
[(2'S,8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of CID 59810166?
The IUPAC name of CID 59810166 (CID 59810166) is not available.
What is the SMILES notation for CID 59810166?
The canonical SMILES for CID 59810166 is COC(=O)c1cccc(-n2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@@]54OCOC45COCO5)[C@@]2(C)C3)c1.
What is the InChIKey of CID 59810166?
The InChIKey is FFXGZEIMBLAMAF-MROFLYLESA-N. The full InChI is InChI=1S/C32H38N2O7/c1-29-13-20-15-34(22-6-4-5-19(11-22)28(36)37-3)33-25(20)12-21(29)7-8-23-24-9-10-31(30(24,2)14-26(35)27(23)29)32(41-18-39-31)16-38-17-40-32/h4-6,11-12,15,23-24,26-27,35H,7-10,13-14,16-18H2,1-3H3/t23-,24-,26-,27+,29-,30-,31+,32?/m0/s1.
What are the key properties of CID 59810166?
CID 59810166 has a molecular weight of 562.66 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59810166 is sourced from PubChem (CID 59810166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).