CID 172984538

C70H85N3O10 — CID 172984538

IUPAC—
SMILESC[C@]12CCC3C(C4CC4C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC(CO)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC4(CC4)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1
InChIInChI=1S/C24H29NO3.C23H29NO4.C23H27NO3/c1-22-6-4-14-15-3-2-13(25-27)10-18(15)23(8-9-23)12-17(14)21(22)16-11-19(16)24(22)7-5-20(26)28-24;1-22-6-4-15-14-3-2-13(24-27)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)28-23;1-22-6-4-13-12-3-2-11(24-26)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)27-23/h5,7,10,14-17,19,21,27H,2-4,6,8-9,11-12H2,1H3;5,7,9,12,14-15,17-19,21,25,27H,2-4,6,8,10-11H2,1H3;5,7-8,12-13,15-18,20-21,26H,2-4,6,9-10H2,1H3/b25-13+;24-13+;24-11+/t14?,15-,16?,17?,19?,21?,22+,24+;12?,14-,15?,17?,18?,19?,21?,22+,23+;12-,13?,15?,16?,17?,18?,20?,21?,22+,23+/m111/s1
InChIKeyKQVKXCQPMSNLML-PWBBGHCQSA-N
MW1128.46 g/mol
LogP11.76
Rot. Bonds1

About CID 172984538

CID 172984538 (PubChem CID 172984538) has the molecular formula C70H85N3O10 and a molecular weight of 1128.46 g/mol.

Molecular Properties

Compound NameCID 172984538
PubChem CID172984538
Molecular FormulaC70H85N3O10
Molecular Weight1128.46 g/mol
Exact Mass1127.62
IUPAC Name—
SMILESC[C@]12CCC3C(C4CC4C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC(CO)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC4(CC4)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1
InChIInChI=1S/C24H29NO3.C23H29NO4.C23H27NO3/c1-22-6-4-14-15-3-2-13(25-27)10-18(15)23(8-9-23)12-17(14)21(22)16-11-19(16)24(22)7-5-20(26)28-24;1-22-6-4-15-14-3-2-13(24-27)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)28-23;1-22-6-4-13-12-3-2-11(24-26)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)27-23/h5,7,10,14-17,19,21,27H,2-4,6,8-9,11-12H2,1H3;5,7,9,12,14-15,17-19,21,25,27H,2-4,6,8,10-11H2,1H3;5,7-8,12-13,15-18,20-21,26H,2-4,6,9-10H2,1H3/b25-13+;24-13+;24-11+/t14?,15-,16?,17?,19?,21?,22+,24+;12?,14-,15?,17?,18?,19?,21?,22+,23+;12-,13?,15?,16?,17?,18?,20?,21?,22+,23+/m111/s1
InChIKeyKQVKXCQPMSNLML-PWBBGHCQSA-N
XLogP11.76
TPSA196.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.46
LogP ≤ 511.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 58109792
CID 58109792
(5S,7'E,10'R,14'S)-7'-hydroxyimino-14'-methylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2-one
CID 58109787
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 58109791
(7E,15S)-7-hydroxyimino-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2'-one
CID 89172706
(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
(5R,10'R,14'S)-14'-ethyl-7'-hydroxyiminospiro[furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2-one
CID 158031618
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811

Frequently Asked Questions

What is the IUPAC name of CID 172984538?
The IUPAC name of CID 172984538 (CID 172984538) is not available.
What is the SMILES notation for CID 172984538?
The canonical SMILES for CID 172984538 is C[C@]12CCC3C(C4CC4C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC(CO)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.C[C@]12CCC3C(CC4(CC4)C4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CC(=O)O1.
What is the InChIKey of CID 172984538?
The InChIKey is KQVKXCQPMSNLML-PWBBGHCQSA-N. The full InChI is InChI=1S/C24H29NO3.C23H29NO4.C23H27NO3/c1-22-6-4-14-15-3-2-13(25-27)10-18(15)23(8-9-23)12-17(14)21(22)16-11-19(16)24(22)7-5-20(26)28-24;1-22-6-4-15-14-3-2-13(24-27)9-16(14)12(11-25)8-17(15)21(22)18-10-19(18)23(22)7-5-20(26)28-23;1-22-6-4-13-12-3-2-11(24-26)8-14(12)15-9-16(15)20(13)21(22)17-10-18(17)23(22)7-5-19(25)27-23/h5,7,10,14-17,19,21,27H,2-4,6,8-9,11-12H2,1H3;5,7,9,12,14-15,17-19,21,25,27H,2-4,6,8,10-11H2,1H3;5,7-8,12-13,15-18,20-21,26H,2-4,6,9-10H2,1H3/b25-13+;24-13+;24-11+/t14?,15-,16?,17?,19?,21?,22+,24+;12?,14-,15?,17?,18?,19?,21?,22+,23+;12-,13?,15?,16?,17?,18?,20?,21?,22+,23+/m111/s1.
What are the key properties of CID 172984538?
CID 172984538 has a molecular weight of 1128.46 g/mol, XLogP of 11.76, 1 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172984538 is sourced from PubChem (CID 172984538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).