US10821115, Example 100102

C34H43ClN2O6S — CID 138670594

IUPAC—
SMILESC[C@@H]1[C@@H](C)CCCC2(OCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H43ClN2O6S/c1-22-5-3-14-34(42-15-16-43-34)29-10-7-26(29)19-37-20-33(13-4-6-24-17-27(35)9-11-28(24)33)21-41-31-12-8-25(18-30(31)37)32(38)36-44(39,40)23(22)2/h8-9,11-12,17-18,22-23,26,29H,3-7,10,13-16,19-21H2,1-2H3,(H,36,38)/t22-,23+,26-,29+,33-/m0/s1
InChIKeyFGRRMGUNTZIPKD-JKFHHUPCSA-N
MW643.25 g/mol
LogP5.85
Rot. Bonds

About US10821115, Example 100102

US10821115, Example 100102 (PubChem CID 138670594) has the molecular formula C34H43ClN2O6S and a molecular weight of 643.25 g/mol.

Molecular Properties

Compound NameUS10821115, Example 100102
PubChem CID138670594
Molecular FormulaC34H43ClN2O6S
Molecular Weight643.25 g/mol
Exact Mass642.25
IUPAC Name—
SMILESC[C@@H]1[C@@H](C)CCCC2(OCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C34H43ClN2O6S/c1-22-5-3-14-34(42-15-16-43-34)29-10-7-26(29)19-37-20-33(13-4-6-24-17-27(35)9-11-28(24)33)21-41-31-12-8-25(18-30(31)37)32(38)36-44(39,40)23(22)2/h8-9,11-12,17-18,22-23,26,29H,3-7,10,13-16,19-21H2,1-2H3,(H,36,38)/t22-,23+,26-,29+,33-/m0/s1
InChIKeyFGRRMGUNTZIPKD-JKFHHUPCSA-N
XLogP5.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US10821115, Example 100269
CID 138669181
CID 160805198
CID 160805198
(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(hydroxymethyl)-7',11',12'-trimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 140924570
2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid
CID 158666409
CID 138670730
CID 138670730
CID 138669175
CID 138669175
2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetonitrile
CID 138668571
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13'-dioxo-7'-(2-oxobutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 147713979
(2S)-2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N,N-dimethylpropanamide
CID 138669084
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 140924701
(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-7'-(morpholin-4-ylmethyl)-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
CID 140924885
2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N,N-dimethylethanethioamide
CID 138668574

Frequently Asked Questions

What is the IUPAC name of US10821115, Example 100102?
The IUPAC name of US10821115, Example 100102 (CID 138670594) is not available.
What is the SMILES notation for US10821115, Example 100102?
The canonical SMILES for US10821115, Example 100102 is C[C@@H]1[C@@H](C)CCCC2(OCCO2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of US10821115, Example 100102?
The InChIKey is FGRRMGUNTZIPKD-JKFHHUPCSA-N. The full InChI is InChI=1S/C34H43ClN2O6S/c1-22-5-3-14-34(42-15-16-43-34)29-10-7-26(29)19-37-20-33(13-4-6-24-17-27(35)9-11-28(24)33)21-41-31-12-8-25(18-30(31)37)32(38)36-44(39,40)23(22)2/h8-9,11-12,17-18,22-23,26,29H,3-7,10,13-16,19-21H2,1-2H3,(H,36,38)/t22-,23+,26-,29+,33-/m0/s1.
What are the key properties of US10821115, Example 100102?
US10821115, Example 100102 has a molecular weight of 643.25 g/mol, XLogP of 5.85, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for US10821115, Example 100102 is sourced from PubChem (CID 138670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).