2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium

C26H39N2O5+ — CID 22870134

IUPAC2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium
SMILESC[C@]12CCC3c4ccc(NC(=O)OCC(=O)OCC[N+](C)(C)C)cc4CCC3C1CC[C@@H]2O
InChIInChI=1S/C26H38N2O5/c1-26-12-11-20-19-8-6-18(15-17(19)5-7-21(20)22(26)9-10-23(26)29)27-25(31)33-16-24(30)32-14-13-28(2,3)4/h6,8,15,20-23,29H,5,7,9-14,16H2,1-4H3/p+1/t20?,21?,22?,23-,26-/m0/s1
InChIKeyZGVWGIMKVCYREC-LAPMQGOMSA-O
MW459.61 g/mol
LogP3.70
Rot. Bonds6

About 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium

2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium (PubChem CID 22870134) has the molecular formula C26H39N2O5+ and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium
PubChem CID22870134
Molecular FormulaC26H39N2O5+
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium
SMILESC[C@]12CCC3c4ccc(NC(=O)OCC(=O)OCC[N+](C)(C)C)cc4CCC3C1CC[C@@H]2O
InChIInChI=1S/C26H38N2O5/c1-26-12-11-20-19-8-6-18(15-17(19)5-7-21(20)22(26)9-10-23(26)29)27-25(31)33-16-24(30)32-14-13-28(2,3)4/h6,8,15,20-23,29H,5,7,9-14,16H2,1-4H3/p+1/t20?,21?,22?,23-,26-/m0/s1
InChIKeyZGVWGIMKVCYREC-LAPMQGOMSA-O
XLogP3.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

triethyl-[2-[2-[[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]carbamoyloxy]acetyl]oxyethyl]azanium
CID 67700395
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;2-(trimethylazaniumyl)ethyl hydrogen phosphate
CID 172768758
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
bis[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybutanedioate
CID 11158006

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium (CID 22870134) is 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium is C[C@]12CCC3c4ccc(NC(=O)OCC(=O)OCC[N+](C)(C)C)cc4CCC3C1CC[C@@H]2O.
What is the InChIKey of 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium?
The InChIKey is ZGVWGIMKVCYREC-LAPMQGOMSA-O. The full InChI is InChI=1S/C26H38N2O5/c1-26-12-11-20-19-8-6-18(15-17(19)5-7-21(20)22(26)9-10-23(26)29)27-25(31)33-16-24(30)32-14-13-28(2,3)4/h6,8,15,20-23,29H,5,7,9-14,16H2,1-4H3/p+1/t20?,21?,22?,23-,26-/m0/s1.
What are the key properties of 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium?
2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium has a molecular weight of 459.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(13S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]carbamoyloxy]acetyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 22870134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).