1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone

C22H34BrNO3 — CID 163930030

IUPAC1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone
SMILESCOC[C@@]1(O)CCC2C(=CCC3(N)[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1
InChIInChI=1S/C22H34BrNO3/c1-20-8-7-16-15-6-9-21(26,13-27-2)11-14(15)5-10-22(16,24)19(20)4-3-17(20)18(25)12-23/h5,15-17,19,26H,3-4,6-13,24H2,1-2H3/t15?,16-,17-,19-,20-,21-,22?/m1/s1
InChIKeyRHWVSLPJGKQVBG-ZMWBYNAXSA-N
MW440.42 g/mol
LogP3.60
Rot. Bonds4

About 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone

1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone (PubChem CID 163930030) has the molecular formula C22H34BrNO3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone
PubChem CID163930030
Molecular FormulaC22H34BrNO3
Molecular Weight440.42 g/mol
Exact Mass439.17
IUPAC Name1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone
SMILESCOC[C@@]1(O)CCC2C(=CCC3(N)[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1
InChIInChI=1S/C22H34BrNO3/c1-20-8-7-16-15-6-9-21(26,13-27-2)11-14(15)5-10-22(16,24)19(20)4-3-17(20)18(25)12-23/h5,15-17,19,26H,3-4,6-13,24H2,1-2H3/t15?,16-,17-,19-,20-,21-,22?/m1/s1
InChIKeyRHWVSLPJGKQVBG-ZMWBYNAXSA-N
XLogP3.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The IUPAC name of 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone (CID 163930030) is 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone.
What is the SMILES notation for 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The canonical SMILES for 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone is COC[C@@]1(O)CCC2C(=CCC3(N)[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
The InChIKey is RHWVSLPJGKQVBG-ZMWBYNAXSA-N. The full InChI is InChI=1S/C22H34BrNO3/c1-20-8-7-16-15-6-9-21(26,13-27-2)11-14(15)5-10-22(16,24)19(20)4-3-17(20)18(25)12-23/h5,15-17,19,26H,3-4,6-13,24H2,1-2H3/t15?,16-,17-,19-,20-,21-,22?/m1/s1.
What are the key properties of 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone?
1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone has a molecular weight of 440.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,9R,13S,14R,17S)-8-amino-3-hydroxy-3-(methoxymethyl)-13-methyl-1,2,4,7,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-bromoethanone is sourced from PubChem (CID 163930030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).