(3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide

C80H140N6O15 — CID 170416174

About (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide

(3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide (PubChem CID 170416174) has the molecular formula C80H140N6O15 and a molecular weight of 1426.03 g/mol. Its IUPAC name is (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide.

Molecular Properties

• Compound Name: (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide
• PubChem CID: 170416174
• Molecular Formula: C80H140N6O15
• Molecular Weight: 1426.03 g/mol
• Exact Mass: 1425.04
• IUPAC Name: (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide
• SMILES: CCCC(CO)CCCCNC(=O)C[C@H](CCCCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C80H140N6O15/c1-8-14-55(50-87)15-9-11-34-81-72(95)49-58(16-10-12-35-82-73(96)51-100-43-41-98-39-37-84-69(92)24-18-53(2)61-20-22-63-75-65(28-32-79(61,63)6)77(4)30-26-59(88)45-56(77)47-67(75)90)86-71(94)17-13-36-83-74(97)52-101-44-42-99-40-38-85-70(93)25-19-54(3)62-21-23-64-76-66(29-33-80(62,64)7)78(5)31-27-60(89)46-57(78)48-68(76)91/h53-68,75-76,87-91H,8-52H2,1-7H3,(H,81,95)(H,82,96)(H,83,97)(H,84,92)(H,85,93)(H,86,94)/t53?,54?,55?,56?,57?,58-,59+,60+,61+,62+,63?,64?,65?,66?,67?,68?,75?,76?,77-,78-,79+,80+/m0/s1
• InChIKey: UYLKBGOQQATVLJ-SQFJUBKOSA-N
• XLogP: 8.85
• TPSA: 312.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 44
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1426.03
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide?

The IUPAC name of (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide (CID 170416174) is (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide.

What is the SMILES notation for (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide?

The canonical SMILES for (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide is CCCC(CO)CCCCNC(=O)C[C@H](CCCCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C)NC(=O)CCCNC(=O)COCCOCCNC(=O)CCC(C)[C@H]1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide?

The InChIKey is UYLKBGOQQATVLJ-SQFJUBKOSA-N. The full InChI is InChI=1S/C80H140N6O15/c1-8-14-55(50-87)15-9-11-34-81-72(95)49-58(16-10-12-35-82-73(96)51-100-43-41-98-39-37-84-69(92)24-18-53(2)61-20-22-63-75-65(28-32-79(61,63)6)77(4)30-26-59(88)45-56(77)47-67(75)90)86-71(94)17-13-36-83-74(97)52-101-44-42-99-40-38-85-70(93)25-19-54(3)62-21-23-64-76-66(29-33-80(62,64)7)78(5)31-27-60(89)46-57(78)48-68(76)91/h53-68,75-76,87-91H,8-52H2,1-7H3,(H,81,95)(H,82,96)(H,83,97)(H,84,92)(H,85,93)(H,86,94)/t53?,54?,55?,56?,57?,58-,59+,60+,61+,62+,63?,64?,65?,66?,67?,68?,75?,76?,77-,78-,79+,80+/m0/s1.

What are the key properties of (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide?

(3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide has a molecular weight of 1426.03 g/mol, XLogP of 8.85, 44 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]-3-[4-[[2-[2-[2-[4-[(3R,7R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]butanoylamino]-N-[5-(hydroxymethyl)octyl]heptanamide is sourced from PubChem (CID 170416174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).