(2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

C55H81N7O12S — CID 171812070

About (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

(2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (PubChem CID 171812070) has the molecular formula C55H81N7O12S and a molecular weight of 1064.36 g/mol. Its IUPAC name is (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• PubChem CID: 171812070
• Molecular Formula: C55H81N7O12S
• Molecular Weight: 1064.36 g/mol
• Exact Mass: 1063.57
• IUPAC Name: (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• SMILES: CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCO[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1
• InChI: InChI=1S/C55H81N7O12S/c1-8-26-62(27-9-2)28-14-13-16-42(60-51(69)47(35(3)4)61-43(63)17-12-10-11-15-36-30-57-52(58-31-36)75(7,71)72)50(68)56-32-44(64)59-34-74-39-22-24-53(5)38(29-39)19-20-41-46(53)48(66)49(67)54(6)40(23-25-55(41,54)70)37-18-21-45(65)73-33-37/h18,21,30-31,33,35,38-42,46-48,66,70H,8-10,12-14,16-17,19-20,22-29,32,34H2,1-7H3,(H,56,68)(H,59,64)(H,60,69)(H,61,63)/t38-,39+,40-,41-,42+,46-,47+,48+,53+,54+,55+/m1/s1
• InChIKey: ZUHMJINTBPCLKY-GPJVMSDFSA-N
• XLogP: 3.94
• TPSA: 276.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.36
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (CID 171812070) is (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is CCCN(CCC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCO[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1.

What is the InChIKey of (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The InChIKey is ZUHMJINTBPCLKY-GPJVMSDFSA-N. The full InChI is InChI=1S/C55H81N7O12S/c1-8-26-62(27-9-2)28-14-13-16-42(60-51(69)47(35(3)4)61-43(63)17-12-10-11-15-36-30-57-52(58-31-36)75(7,71)72)50(68)56-32-44(64)59-34-74-39-22-24-53(5)38(29-39)19-20-41-46(53)48(66)49(67)54(6)40(23-25-55(41,54)70)37-18-21-45(65)73-33-37/h18,21,30-31,33,35,38-42,46-48,66,70H,8-10,12-14,16-17,19-20,22-29,32,34H2,1-7H3,(H,56,68)(H,59,64)(H,60,69)(H,61,63)/t38-,39+,40-,41-,42+,46-,47+,48+,53+,54+,55+/m1/s1.

What are the key properties of (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

(2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide has a molecular weight of 1064.36 g/mol, XLogP of 3.94, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethylamino]-2-oxoethyl]-6-(dipropylamino)-2-[[(2S)-3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 171812070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).