17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

C54H75NO10S2 — CID 163044688

IUPAC17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
SMILESCC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CSSCC6CCCC(CO)C67C(=O)N(CC76CCCC6)c6cc(O)cc(c6)CCC26C1CCC46O)CC(O)C(O)(CO)CC35C
InChIInChI=1S/C54H75NO10S2/c1-31(2)32(3)44-45(65-44)52(63)16-8-11-34-21-39-40-23-42(59)49(24-43(60)50(62,29-57)27-47(39,49)4)30-67-66-26-36-10-7-9-35(25-56)54(36)46(61)55(28-48(54)14-5-6-15-48)37-19-33(20-38(58)22-37)12-17-51(34)41(52)13-18-53(40,51)64/h8,11,19-20,22-23,31-32,34-36,39,41,43-45,56-58,60,62-64H,5-7,9-10,12-18,21,24-30H2,1-4H3
InChIKeyQOVYDENHWCPDCB-UHFFFAOYSA-N
MW962.32 g/mol
LogP6.92
Rot. Bonds5

About 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione

17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (PubChem CID 163044688) has the molecular formula C54H75NO10S2 and a molecular weight of 962.32 g/mol. Its IUPAC name is 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.

Molecular Properties

Compound Name17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
PubChem CID163044688
Molecular FormulaC54H75NO10S2
Molecular Weight962.32 g/mol
Exact Mass961.48
IUPAC Name17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
SMILESCC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CSSCC6CCCC(CO)C67C(=O)N(CC76CCCC6)c6cc(O)cc(c6)CCC26C1CCC46O)CC(O)C(O)(CO)CC35C
InChIInChI=1S/C54H75NO10S2/c1-31(2)32(3)44-45(65-44)52(63)16-8-11-34-21-39-40-23-42(59)49(24-43(60)50(62,29-57)27-47(39,49)4)30-67-66-26-36-10-7-9-35(25-56)54(36)46(61)55(28-48(54)14-5-6-15-48)37-19-33(20-38(58)22-37)12-17-51(34)41(52)13-18-53(40,51)64/h8,11,19-20,22-23,31-32,34-36,39,41,43-45,56-58,60,62-64H,5-7,9-10,12-18,21,24-30H2,1-4H3
InChIKeyQOVYDENHWCPDCB-UHFFFAOYSA-N
XLogP6.92
TPSA191.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500962.32
LogP ≤ 56.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione with MolForge

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Related Compounds

(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 163059014
CID 162846903
CID 162846903
(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162959062
(1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 162952319
17,23,27,36,37-pentahydroxy-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162894411
(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162823810
2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione
CID 162831985
CID 162830640
CID 162830640
(1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione
CID 163099357
(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione
CID 163087819
2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162994564
(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162994565

Frequently Asked Questions

What is the IUPAC name of 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?
The IUPAC name of 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione (CID 163044688) is 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione.
What is the SMILES notation for 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?
The canonical SMILES for 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is CC(C)C(C)C1OC1C1(O)CC=CC2CC3C4=CC(=O)C5(CSSCC6CCCC(CO)C67C(=O)N(CC76CCCC6)c6cc(O)cc(c6)CCC26C1CCC46O)CC(O)C(O)(CO)CC35C.
What is the InChIKey of 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?
The InChIKey is QOVYDENHWCPDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75NO10S2/c1-31(2)32(3)44-45(65-44)52(63)16-8-11-34-21-39-40-23-42(59)49(24-43(60)50(62,29-57)27-47(39,49)4)30-67-66-26-36-10-7-9-35(25-56)54(36)46(61)55(28-48(54)14-5-6-15-48)37-19-33(20-38(58)22-37)12-17-51(34)41(52)13-18-53(40,51)64/h8,11,19-20,22-23,31-32,34-36,39,41,43-45,56-58,60,62-64H,5-7,9-10,12-18,21,24-30H2,1-4H3.
What are the key properties of 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione?
17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione has a molecular weight of 962.32 g/mol, XLogP of 6.92, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione is sourced from PubChem (CID 163044688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).