(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

About (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53233832) has the molecular formula C46H56N8O6S and a molecular weight of 849.07 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

Compound Name	(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
PubChem CID	53233832
Molecular Formula	C46H56N8O6S
Molecular Weight	849.07 g/mol
Exact Mass	848.40
IUPAC Name	(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
SMILES	O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCS)C(=O)N2CCC[C@@H]2C(=O)N2[C@H](C[C@H]3CCCC[C@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChI	InChI=1S/C46H56N8O6S/c55-40-35(22-28-25-47-32-13-4-2-11-30(28)32)51-45(60)46(18-7-8-19-46)52-41(56)36(23-29-26-48-33-14-5-3-12-31(29)33)50-42(57)39-24-27-10-1-6-15-37(27)54(39)44(59)38-16-9-20-53(38)43(58)34(49-40)17-21-61/h2-5,11-14,25-27,34-39,47-48,61H,1,6-10,15-24H2,(H,49,55)(H,50,57)(H,51,60)(H,52,56)/t27-,34+,35+,36+,37-,38-,39-/m1/s1
InChIKey	RQFLOKKATNTDSQ-MSPJPOLFSA-N
XLogP	3.80
TPSA	188.60 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.07
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53233832) is (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is O=C1NC2(CCCC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCS)C(=O)N2CCC[C@@H]2C(=O)N2[C@H](C[C@H]3CCCC[C@H]32)C(=O)N[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is RQFLOKKATNTDSQ-MSPJPOLFSA-N. The full InChI is InChI=1S/C46H56N8O6S/c55-40-35(22-28-25-47-32-13-4-2-11-30(28)32)51-45(60)46(18-7-8-19-46)52-41(56)36(23-29-26-48-33-14-5-3-12-31(29)33)50-42(57)39-24-27-10-1-6-15-37(27)54(39)44(59)38-16-9-20-53(38)43(58)34(49-40)17-21-61/h2-5,11-14,25-27,34-39,47-48,61H,1,6-10,15-24H2,(H,49,55)(H,50,57)(H,51,60)(H,52,56)/t27-,34+,35+,36+,37-,38-,39-/m1/s1.

What are the key properties of (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 849.07 g/mol, XLogP of 3.80, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21R,23R,28R)-12,18-bis(1H-indol-3-ylmethyl)-9-(2-sulfanylethyl)spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53233832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).