(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone

C30H44N8O8S2 — CID 101172531

IUPAC(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
SMILESCCC(C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C30H44N8O8S2/c1-7-13(3)21-29(45)37-23(15(5)39)27(43)31-10-20-34-18(12-48-20)26(42)36-22(14(4)8-2)30(46)38-24(16(6)40)28(44)32-9-19-33-17(11-47-19)25(41)35-21/h11-16,21-24,39-40H,7-10H2,1-6H3,(H,31,43)(H,32,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t13?,14?,15-,16-,21+,22+,23+,24+/m1/s1
InChIKeyDDCZYATXGMZUIW-CDAWWVKJSA-N
MW708.86 g/mol
LogP-0.43
Rot. Bonds6

About (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone

(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone (PubChem CID 101172531) has the molecular formula C30H44N8O8S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone.

Molecular Properties

Compound Name(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
PubChem CID101172531
Molecular FormulaC30H44N8O8S2
Molecular Weight708.86 g/mol
Exact Mass708.27
IUPAC Name(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone
SMILESCCC(C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C30H44N8O8S2/c1-7-13(3)21-29(45)37-23(15(5)39)27(43)31-10-20-34-18(12-48-20)26(42)36-22(14(4)8-2)30(46)38-24(16(6)40)28(44)32-9-19-33-17(11-47-19)25(41)35-21/h11-16,21-24,39-40H,7-10H2,1-6H3,(H,31,43)(H,32,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t13?,14?,15-,16-,21+,22+,23+,24+/m1/s1
InChIKeyDDCZYATXGMZUIW-CDAWWVKJSA-N
XLogP-0.43
TPSA240.84 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 5-0.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone with MolForge

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(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
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Frequently Asked Questions

What is the IUPAC name of (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The IUPAC name of (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone (CID 101172531) is (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone.
What is the SMILES notation for (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The canonical SMILES for (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone is CCC(C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)CC)NC(=O)c2csc(n2)CNC(=O)[C@H]([C@@H](C)O)NC1=O.
What is the InChIKey of (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
The InChIKey is DDCZYATXGMZUIW-CDAWWVKJSA-N. The full InChI is InChI=1S/C30H44N8O8S2/c1-7-13(3)21-29(45)37-23(15(5)39)27(43)31-10-20-34-18(12-48-20)26(42)36-22(14(4)8-2)30(46)38-24(16(6)40)28(44)32-9-19-33-17(11-47-19)25(41)35-21/h11-16,21-24,39-40H,7-10H2,1-6H3,(H,31,43)(H,32,44)(H,35,41)(H,36,42)(H,37,45)(H,38,46)/t13?,14?,15-,16-,21+,22+,23+,24+/m1/s1.
What are the key properties of (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone?
(4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone has a molecular weight of 708.86 g/mol, XLogP of -0.43, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,17S,20S)-4,17-di(butan-2-yl)-7,20-bis[(1R)-1-hydroxyethyl]-12,25-dithia-3,6,9,16,19,22,27,28-octazatricyclo[22.2.1.111,14]octacosa-1(26),11(28),13,24(27)-tetraene-2,5,8,15,18,21-hexone is sourced from PubChem (CID 101172531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).