N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide

C43H76N2O10 — CID 90248424

IUPACN-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
SMILESC[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C1
InChIInChI=1S/C43H76N2O10/c1-28-15-17-42(3)30(26-28)10-11-31-33-13-12-32(43(33,4)18-16-34(31)42)29(2)9-14-37(48)44-19-7-5-6-8-36(47)45-20-21-52-22-23-53-24-25-54-41-40(51)39(50)38(49)35(27-46)55-41/h28-35,38-41,46,49-51H,5-27H2,1-4H3,(H,44,48)(H,45,47)/t28-,29-,30?,31?,32-,33?,34?,35?,38-,39?,40-,41+,42+,43-/m1/s1
InChIKeySXWKXIDTOUAQIL-RKUSLLIJSA-N
MW781.08 g/mol
LogP4.34
Rot. Bonds21

About N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide

N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide (PubChem CID 90248424) has the molecular formula C43H76N2O10 and a molecular weight of 781.08 g/mol. Its IUPAC name is N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
PubChem CID90248424
Molecular FormulaC43H76N2O10
Molecular Weight781.08 g/mol
Exact Mass780.55
IUPAC NameN-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide
SMILESC[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C1
InChIInChI=1S/C43H76N2O10/c1-28-15-17-42(3)30(26-28)10-11-31-33-13-12-32(43(33,4)18-16-34(31)42)29(2)9-14-37(48)44-19-7-5-6-8-36(47)45-20-21-52-22-23-53-24-25-54-41-40(51)39(50)38(49)35(27-46)55-41/h28-35,38-41,46,49-51H,5-27H2,1-4H3,(H,44,48)(H,45,47)/t28-,29-,30?,31?,32-,33?,34?,35?,38-,39?,40-,41+,42+,43-/m1/s1
InChIKeySXWKXIDTOUAQIL-RKUSLLIJSA-N
XLogP4.34
TPSA176.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.08
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide?
The IUPAC name of N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide (CID 90248424) is N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide.
What is the SMILES notation for N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide?
The canonical SMILES for N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide is C[C@@H]1CC[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCC(=O)NCCCCCC(=O)NCCOCCOCCO[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)C1.
What is the InChIKey of N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide?
The InChIKey is SXWKXIDTOUAQIL-RKUSLLIJSA-N. The full InChI is InChI=1S/C43H76N2O10/c1-28-15-17-42(3)30(26-28)10-11-31-33-13-12-32(43(33,4)18-16-34(31)42)29(2)9-14-37(48)44-19-7-5-6-8-36(47)45-20-21-52-22-23-53-24-25-54-41-40(51)39(50)38(49)35(27-46)55-41/h28-35,38-41,46,49-51H,5-27H2,1-4H3,(H,44,48)(H,45,47)/t28-,29-,30?,31?,32-,33?,34?,35?,38-,39?,40-,41+,42+,43-/m1/s1.
What are the key properties of N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide?
N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide has a molecular weight of 781.08 g/mol, XLogP of 4.34, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]-6-[[(4R)-4-[(3R,10S,13R,17R)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanamide is sourced from PubChem (CID 90248424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).