3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide

C29H52N2O3 — CID 139262633

IUPAC3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)[O-])[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H52N2O3/c1-20(7-12-27(33)30-17-6-18-31(4,5)34)24-10-11-25-23-9-8-21-19-22(32)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,32H,6-19H2,1-5H3,(H,30,33)/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1
InChIKeyATFOBRPYFAFMRO-GZIXETEXSA-N
MW476.75 g/mol
LogP5.50
Rot. Bonds8

About 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide

3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide (PubChem CID 139262633) has the molecular formula C29H52N2O3 and a molecular weight of 476.75 g/mol. Its IUPAC name is 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide
PubChem CID139262633
Molecular FormulaC29H52N2O3
Molecular Weight476.75 g/mol
Exact Mass476.40
IUPAC Name3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide
SMILESC[C@H](CCC(=O)NCCC[N+](C)(C)[O-])[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H52N2O3/c1-20(7-12-27(33)30-17-6-18-31(4,5)34)24-10-11-25-23-9-8-21-19-22(32)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,32H,6-19H2,1-5H3,(H,30,33)/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1
InChIKeyATFOBRPYFAFMRO-GZIXETEXSA-N
XLogP5.50
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide with MolForge

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Related Compounds

(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[3-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)propyl]pentanamide
CID 3037878
sodium 2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
CID 71464042
2-[[(4S)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 92974083
2-[[(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 124914663
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 71464043
2-[4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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]acetic acid
CID 10433018
(4R)-4-[(3R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-(2-oxopropyl)pentanamide
CID 130209589
Taurolithocholic acid sodium salt
CID 6331437
sodium 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 54608445
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-hydroxyethoxy)ethyl]pentanamide
CID 102478054
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 20849034
1-[4-(3-hydroxy-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]propane-2-sulfonic acid
CID 172517628

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide (CID 139262633) is 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide is C[C@H](CCC(=O)NCCC[N+](C)(C)[O-])[C@H]1CCC2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide?
The InChIKey is ATFOBRPYFAFMRO-GZIXETEXSA-N. The full InChI is InChI=1S/C29H52N2O3/c1-20(7-12-27(33)30-17-6-18-31(4,5)34)24-10-11-25-23-9-8-21-19-22(32)13-15-28(21,2)26(23)14-16-29(24,25)3/h20-26,32H,6-19H2,1-5H3,(H,30,33)/t20-,21-,22-,23+,24-,25?,26+,28+,29-/m1/s1.
What are the key properties of 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide?
3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide has a molecular weight of 476.75 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 139262633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).