(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

C42H58Cl2N2O8S — CID 144657192

IUPAC(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

SMILESCOc1ccc(N(CCSC2C(=O)O[C@]3(C)COC(=O)C(C)C[C@H](C)CC(C)(OC)C[C@@H](C)C(=O)C(C)C23)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1

InChIInChI=1S/C42H58Cl2N2O8S/c1-25-17-26(2)39(48)52-24-42(6)36(28(4)37(47)27(3)20-41(5,19-25)51-8)38(40(49)54-42)55-16-15-46(23-31-32(43)21-45-22-33(31)44)29-13-14-34(50-7)35(18-29)53-30-11-9-10-12-30/h13-14,18,21-22,25-28,30,36,38H,9-12,15-17,19-20,23-24H2,1-8H3/t25-,26?,27+,28?,36?,38?,41?,42+/m0/s1

InChIKeyOBBOMMYACZKMHW-PCCNDKRVSA-N

MW821.90 g/mol

LogP9.00

Rot. Bonds11

About (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 144657192) has the molecular formula C42H58Cl2N2O8S and a molecular weight of 821.90 g/mol. Its IUPAC name is (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name	(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID	144657192
Molecular Formula	C42H58Cl2N2O8S
Molecular Weight	821.90 g/mol
Exact Mass	820.33
IUPAC Name	(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILES	COc1ccc(N(CCSC2C(=O)O[C@]3(C)COC(=O)C(C)C[C@H](C)CC(C)(OC)C[C@@H](C)C(=O)C(C)C23)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChI	InChI=1S/C42H58Cl2N2O8S/c1-25-17-26(2)39(48)52-24-42(6)36(28(4)37(47)27(3)20-41(5,19-25)51-8)38(40(49)54-42)55-16-15-46(23-31-32(43)21-45-22-33(31)44)29-13-14-34(50-7)35(18-29)53-30-11-9-10-12-30/h13-14,18,21-22,25-28,30,36,38H,9-12,15-17,19-20,23-24H2,1-8H3/t25-,26?,27+,28?,36?,38?,41?,42+/m0/s1
InChIKey	OBBOMMYACZKMHW-PCCNDKRVSA-N
XLogP	9.00
TPSA	113.49 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.90
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 144657192) is (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is COc1ccc(N(CCSC2C(=O)O[C@]3(C)COC(=O)C(C)C[C@H](C)CC(C)(OC)C[C@@H](C)C(=O)C(C)C23)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1.

What is the InChIKey of (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is OBBOMMYACZKMHW-PCCNDKRVSA-N. The full InChI is InChI=1S/C42H58Cl2N2O8S/c1-25-17-26(2)39(48)52-24-42(6)36(28(4)37(47)27(3)20-41(5,19-25)51-8)38(40(49)54-42)55-16-15-46(23-31-32(43)21-45-22-33(31)44)29-13-14-34(50-7)35(18-29)53-30-11-9-10-12-30/h13-14,18,21-22,25-28,30,36,38H,9-12,15-17,19-20,23-24H2,1-8H3/t25-,26?,27+,28?,36?,38?,41?,42+/m0/s1.

What are the key properties of (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

(1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 821.90 g/mol, XLogP of 9.00, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 144657192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).