(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 — IUPAC name, SMILES, InChIKey & properties

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 (PubChem CID 138669322) has the molecular formula C42H59ClN4O8S and a molecular weight of 815.47 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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.

Molecular Properties

Compound Name	(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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
PubChem CID	138669322
Molecular Formula	C42H59ClN4O8S
Molecular Weight	815.47 g/mol
Exact Mass	814.37
IUPAC Name	(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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
SMILES	COCCOCCN1CCN(C[C@@]2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1=O
InChI	InChI=1S/C42H59ClN4O8S/c1-29-6-4-15-42(50,27-45-16-17-46(39(48)25-45)18-19-54-21-20-53-3)36-11-8-33(36)24-47-26-41(14-5-7-31-22-34(43)10-12-35(31)41)28-55-38-13-9-32(23-37(38)47)40(49)44-56(51,52)30(29)2/h9-10,12-13,22-23,29-30,33,36,50H,4-8,11,14-21,24-28H2,1-3H3,(H,44,49)/t29-,30+,33-,36+,41-,42-/m0/s1
InChIKey	SIENOHWSVCPUNP-UGHXGPAZSA-N
XLogP	4.65
TPSA	137.95 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.47
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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?

The IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 138669322) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 is COCCOCCN1CCN(C[C@@]2(O)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1=O.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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?

The InChIKey is SIENOHWSVCPUNP-UGHXGPAZSA-N. The full InChI is InChI=1S/C42H59ClN4O8S/c1-29-6-4-15-42(50,27-45-16-17-46(39(48)25-45)18-19-54-21-20-53-3)36-11-8-33(36)24-47-26-41(14-5-7-31-22-34(43)10-12-35(31)41)28-55-38-13-9-32(23-37(38)47)40(49)44-56(51,52)30(29)2/h9-10,12-13,22-23,29-30,33,36,50H,4-8,11,14-21,24-28H2,1-3H3,(H,44,49)/t29-,30+,33-,36+,41-,42-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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?

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 is sourced from PubChem (CID 138669322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).